2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

C108H140F2N28O7S2 — CID 161079825

About 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 161079825) has the molecular formula C108H140F2N28O7S2 and a molecular weight of 2044.63 g/mol. Its IUPAC name is 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

• Compound Name: 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
• PubChem CID: 161079825
• Molecular Formula: C108H140F2N28O7S2
• Molecular Weight: 2044.63 g/mol
• Exact Mass: 2043.09
• IUPAC Name: 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
• SMILES: CC(CN(C)C)NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C.CC1(C)c2cnc(NC3CC(F)(F)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NCC3CC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CN1CC(NC(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C1.CN1CCN(C(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C(Cc2ccccc2)C1.S.S
• InChI: InChI=1S/C27H32N6O.C21H25F2N5O2.C21H27N5O2.C20H28N6O.C19H24N6O.2H2S/c1-27(2)23-17-28-25(29-21-12-8-5-9-13-21)30-24(23)19-33(27)26(34)32-15-14-31(3)18-22(32)16-20-10-6-4-7-11-20;1-20(2)15-10-24-18(25-14-8-21(22,23)9-14)26-16(15)11-28(20)19(30)27-17(12-29)13-6-4-3-5-7-13;1-21(2)16-11-23-19(22-10-14-8-9-14)24-17(16)12-26(21)20(28)25-18(13-27)15-6-4-3-5-7-15;1-14(12-25(4)5)22-19(27)26-13-17-16(20(26,2)3)11-21-18(24-17)23-15-9-7-6-8-10-15;1-19(2)15-9-20-17(21-13-7-5-4-6-8-13)23-16(15)12-25(19)18(26)22-14-10-24(3)11-14;;/h4-13,17,22H,14-16,18-19H2,1-3H3,(H,28,29,30);3-7,10,14,17,29H,8-9,11-12H2,1-2H3,(H,27,30)(H,24,25,26);3-7,11,14,18,27H,8-10,12-13H2,1-2H3,(H,25,28)(H,22,23,24);6-11,14H,12-13H2,1-5H3,(H,22,27)(H,21,23,24);4-9,14H,10-12H2,1-3H3,(H,22,26)(H,20,21,23);2*1H2/t;17-;18-;;;;/m.11..../s1
• InChIKey: UFTPJPSEDJJDKH-FBAIUIDZSA-N
• XLogP: 15.67
• TPSA: 392.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.63
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The IUPAC name of 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (CID 161079825) is 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

What is the SMILES notation for 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The canonical SMILES for 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is CC(CN(C)C)NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C.CC1(C)c2cnc(NC3CC(F)(F)C3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NCC3CC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CN1CC(NC(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C1.CN1CCN(C(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C(Cc2ccccc2)C1.S.S.

What is the InChIKey of 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The InChIKey is UFTPJPSEDJJDKH-FBAIUIDZSA-N. The full InChI is InChI=1S/C27H32N6O.C21H25F2N5O2.C21H27N5O2.C20H28N6O.C19H24N6O.2H2S/c1-27(2)23-17-28-25(29-21-12-8-5-9-13-21)30-24(23)19-33(27)26(34)32-15-14-31(3)18-22(32)16-20-10-6-4-7-11-20;1-20(2)15-10-24-18(25-14-8-21(22,23)9-14)26-16(15)11-28(20)19(30)27-17(12-29)13-6-4-3-5-7-13;1-21(2)16-11-23-19(22-10-14-8-9-14)24-17(16)12-26(21)20(28)25-18(13-27)15-6-4-3-5-7-15;1-14(12-25(4)5)22-19(27)26-13-17-16(20(26,2)3)11-21-18(24-17)23-15-9-7-6-8-10-15;1-19(2)15-9-20-17(21-13-7-5-4-6-8-13)23-16(15)12-25(19)18(26)22-14-10-24(3)11-14;;/h4-13,17,22H,14-16,18-19H2,1-3H3,(H,28,29,30);3-7,10,14,17,29H,8-9,11-12H2,1-2H3,(H,27,30)(H,24,25,26);3-7,11,14,18,27H,8-10,12-13H2,1-2H3,(H,25,28)(H,22,23,24);6-11,14H,12-13H2,1-5H3,(H,22,27)(H,21,23,24);4-9,14H,10-12H2,1-3H3,(H,22,26)(H,20,21,23);2*1H2/t;17-;18-;;;;/m.11..../s1.

What are the key properties of 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 2044.63 g/mol, XLogP of 15.67, 23 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 161079825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).