2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane

C130H174N32O11S3 — CID 158973501

About 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane

2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane (PubChem CID 158973501) has the molecular formula C130H174N32O11S3 and a molecular weight of 2457.24 g/mol. Its IUPAC name is 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane.

Molecular Properties

• Compound Name: 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane
• PubChem CID: 158973501
• Molecular Formula: C130H174N32O11S3
• Molecular Weight: 2457.24 g/mol
• Exact Mass: 2455.32
• IUPAC Name: 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane
• SMILES: C.CC1(C)c2cnc(NC3CC(O)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NCCC#N)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(Nc3ccccc3)nc2CN1C(=O)CCC1CCN(Cc2ccccc2)C1.CN(C)CCNC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C.CN1CCC(CC(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C1.COCCNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccccc1)C2(C)C.S.S.S
• InChI: InChI=1S/C28H33N5O.C21H27N5O3.C21H27N5O.C20H24N6O2.C20H27N5O3.C19H26N6O.CH4.3H2S/c1-28(2)24-17-29-27(30-23-11-7-4-8-12-23)31-25(24)20-33(28)26(34)14-13-22-15-16-32(19-22)18-21-9-5-3-6-10-21;1-21(2)16-10-22-19(23-14-8-15(28)9-14)24-17(16)11-26(21)20(29)25-18(12-27)13-6-4-3-5-7-13;1-21(2)17-12-22-20(23-16-7-5-4-6-8-16)24-18(17)14-26(21)19(27)11-15-9-10-25(3)13-15;1-20(2)15-11-23-18(22-10-6-9-21)24-16(15)12-26(20)19(28)25-17(13-27)14-7-4-3-5-8-14;1-20(2)15-11-22-18(21-9-10-28-3)23-16(15)12-25(20)19(27)24-17(13-26)14-7-5-4-6-8-14;1-19(2)15-12-21-17(22-14-8-6-5-7-9-14)23-16(15)13-25(19)18(26)20-10-11-24(3)4;;;;/h3-12,17,22H,13-16,18-20H2,1-2H3,(H,29,30,31);3-7,10,14-15,18,27-28H,8-9,11-12H2,1-2H3,(H,25,29)(H,22,23,24);4-8,12,15H,9-11,13-14H2,1-3H3,(H,22,23,24);3-5,7-8,11,17,27H,6,10,12-13H2,1-2H3,(H,25,28)(H,22,23,24);4-8,11,17,26H,9-10,12-13H2,1-3H3,(H,24,27)(H,21,22,23);5-9,12H,10-11,13H2,1-4H3,(H,20,26)(H,21,22,23);1H4;3*1H2/t;14?,15?,18-;;2*17-;;;;;/m.1.11...../s1
• InChIKey: JOCJQQOFVVHPTQ-IEISEPKNSA-N
• XLogP: 17.99
• TPSA: 520.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2457.24
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane?

The IUPAC name of 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane (CID 158973501) is 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane.

What is the SMILES notation for 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane?

The canonical SMILES for 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane is C.CC1(C)c2cnc(NC3CC(O)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NCCC#N)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(Nc3ccccc3)nc2CN1C(=O)CCC1CCN(Cc2ccccc2)C1.CN(C)CCNC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C.CN1CCC(CC(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C1.COCCNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccccc1)C2(C)C.S.S.S.

What is the InChIKey of 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane?

The InChIKey is JOCJQQOFVVHPTQ-IEISEPKNSA-N. The full InChI is InChI=1S/C28H33N5O.C21H27N5O3.C21H27N5O.C20H24N6O2.C20H27N5O3.C19H26N6O.CH4.3H2S/c1-28(2)24-17-29-27(30-23-11-7-4-8-12-23)31-25(24)20-33(28)26(34)14-13-22-15-16-32(19-22)18-21-9-5-3-6-10-21;1-21(2)16-10-22-19(23-14-8-15(28)9-14)24-17(16)11-26(21)20(29)25-18(12-27)13-6-4-3-5-7-13;1-21(2)17-12-22-20(23-16-7-5-4-6-8-16)24-18(17)14-26(21)19(27)11-15-9-10-25(3)13-15;1-20(2)15-11-23-18(22-10-6-9-21)24-16(15)12-26(20)19(28)25-17(13-27)14-7-4-3-5-8-14;1-20(2)15-11-22-18(21-9-10-28-3)23-16(15)12-25(20)19(27)24-17(13-26)14-7-5-4-6-8-14;1-19(2)15-12-21-17(22-14-8-6-5-7-9-14)23-16(15)13-25(19)18(26)20-10-11-24(3)4;;;;/h3-12,17,22H,13-16,18-20H2,1-2H3,(H,29,30,31);3-7,10,14-15,18,27-28H,8-9,11-12H2,1-2H3,(H,25,29)(H,22,23,24);4-8,12,15H,9-11,13-14H2,1-3H3,(H,22,23,24);3-5,7-8,11,17,27H,6,10,12-13H2,1-2H3,(H,25,28)(H,22,23,24);4-8,11,17,26H,9-10,12-13H2,1-3H3,(H,24,27)(H,21,22,23);5-9,12H,10-11,13H2,1-4H3,(H,20,26)(H,21,22,23);1H4;3*1H2/t;14?,15?,18-;;2*17-;;;;;/m.1.11...../s1.

What are the key properties of 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane?

2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane has a molecular weight of 2457.24 g/mol, XLogP of 17.99, 34 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-N-[2-(dimethylamino)ethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-(1-benzylpyrrolidin-3-yl)propan-1-one;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylpyrrolidin-3-yl)ethanone;2-(2-cyanoethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3-hydroxycyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methoxyethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;methane;sulfane is sourced from PubChem (CID 158973501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).