(3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C111H152FN25O10 — CID 162240597

About (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

(3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 162240597) has the molecular formula C111H152FN25O10 and a molecular weight of 2015.60 g/mol. Its IUPAC name is (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 162240597
• Molecular Formula: C111H152FN25O10
• Molecular Weight: 2015.60 g/mol
• Exact Mass: 2014.21
• IUPAC Name: (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC1CC(CO)CN(Cc2ccccc2F)C1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1.CCC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.CN(C)C[C@@H](CC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C)c1ccccc1
• InChI: InChI=1S/C27H37FN6O3.C26H31N5O.C21H33N5O2.C21H27N5O2.C16H24N4O2/c1-27(2)22-12-29-25(30-20-7-9-37-10-8-20)32-24(22)16-34(27)26(36)31-21-11-18(17-35)13-33(15-21)14-19-5-3-4-6-23(19)28;1-26(2)22-16-27-25(28-21-13-9-6-10-14-21)29-23(22)18-31(26)24(32)15-20(17-30(3)4)19-11-7-5-8-12-19;2*1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15;1-4-14(21)20-10-13-12(16(20,2)3)9-17-15(19-13)18-11-5-7-22-8-6-11/h3-6,12,18,20-21,35H,7-11,13-17H2,1-2H3,(H,31,36)(H,29,30,32);5-14,16,20H,15,17-18H2,1-4H3,(H,27,28,29);13,15-16H,3-12,14H2,1-2H3,(H,23,27)(H,22,24,25);3-7,13,16H,8-12,14H2,1-2H3,(H,23,27)(H,22,24,25);9,11H,4-8,10H2,1-3H3,(H,17,18,19)/t;20-;;;/m.1.../s1
• InChIKey: ZWQMERAIQCKYNN-NVQHNAJRSA-N
• XLogP: 15.87
• TPSA: 390.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.60
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 162240597) is (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC1CC(CO)CN(Cc2ccccc2F)C1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1.CCC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.CN(C)C[C@@H](CC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C)c1ccccc1.

What is the InChIKey of (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is ZWQMERAIQCKYNN-NVQHNAJRSA-N. The full InChI is InChI=1S/C27H37FN6O3.C26H31N5O.C21H33N5O2.C21H27N5O2.C16H24N4O2/c1-27(2)22-12-29-25(30-20-7-9-37-10-8-20)32-24(22)16-34(27)26(36)31-21-11-18(17-35)13-33(15-21)14-19-5-3-4-6-23(19)28;1-26(2)22-16-27-25(28-21-13-9-6-10-14-21)29-23(22)18-31(26)24(32)15-20(17-30(3)4)19-11-7-5-8-12-19;2*1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15;1-4-14(21)20-10-13-12(16(20,2)3)9-17-15(19-13)18-11-5-7-22-8-6-11/h3-6,12,18,20-21,35H,7-11,13-17H2,1-2H3,(H,31,36)(H,29,30,32);5-14,16,20H,15,17-18H2,1-4H3,(H,27,28,29);13,15-16H,3-12,14H2,1-2H3,(H,23,27)(H,22,24,25);3-7,13,16H,8-12,14H2,1-2H3,(H,23,27)(H,22,24,25);9,11H,4-8,10H2,1-3H3,(H,17,18,19)/t;20-;;;/m.1.../s1.

What are the key properties of (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

(3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 2015.60 g/mol, XLogP of 15.87, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-(dimethylamino)-3-phenylbutan-1-one;N-benzyl-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;N-[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162240597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).