N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C125H167ClFN27O14 — CID 159706783

About N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 159706783) has the molecular formula C125H167ClFN27O14 and a molecular weight of 2326.34 g/mol. Its IUPAC name is N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 159706783
• Molecular Formula: C125H167ClFN27O14
• Molecular Weight: 2326.34 g/mol
• Exact Mass: 2324.29
• IUPAC Name: N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(=O)C1CC(NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)CN(Cc2cccc(C)c2)C1.CC(=O)C1CC(NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)CN(Cc2ccccc2F)C1.CCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(Cl)cc1.CC[C@@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC[C@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1
• InChI: InChI=1S/C29H40N6O3.C28H37FN6O3.2C23H31N5O3.C22H28ClN5O2/c1-19-6-5-7-21(12-19)15-34-16-22(20(2)36)13-24(17-34)32-28(37)35-18-26-25(29(35,3)4)14-30-27(33-26)31-23-8-10-38-11-9-23;1-18(36)20-12-22(16-34(15-20)14-19-6-4-5-7-24(19)29)32-27(37)35-17-25-23(28(35,2)3)13-30-26(33-25)31-21-8-10-38-11-9-21;2*1-3-23(2)18-13-24-21(25-17-9-11-31-12-10-17)26-19(18)14-28(23)22(30)27-20(15-29)16-7-5-4-6-8-16;1-3-22(2)18-13-24-20(26-17-8-10-30-11-9-17)27-19(18)14-28(22)21(29)25-12-15-4-6-16(23)7-5-15/h5-7,12,14,22-24H,8-11,13,15-18H2,1-4H3,(H,32,37)(H,30,31,33);4-7,13,20-22H,8-12,14-17H2,1-3H3,(H,32,37)(H,30,31,33);2*4-8,13,17,20,29H,3,9-12,14-15H2,1-2H3,(H,27,30)(H,24,25,26);4-7,13,17H,3,8-12,14H2,1-2H3,(H,25,29)(H,24,26,27)/t;;20-,23+;20-,23-;/m..11./s1
• InChIKey: MYHUQYSJGCSISC-CZAIUPNDSA-N
• XLogP: 17.04
• TPSA: 477.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.34
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 159706783) is N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(=O)C1CC(NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)CN(Cc2cccc(C)c2)C1.CC(=O)C1CC(NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)CN(Cc2ccccc2F)C1.CCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(Cl)cc1.CC[C@@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC[C@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.

What is the InChIKey of N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is MYHUQYSJGCSISC-CZAIUPNDSA-N. The full InChI is InChI=1S/C29H40N6O3.C28H37FN6O3.2C23H31N5O3.C22H28ClN5O2/c1-19-6-5-7-21(12-19)15-34-16-22(20(2)36)13-24(17-34)32-28(37)35-18-26-25(29(35,3)4)14-30-27(33-26)31-23-8-10-38-11-9-23;1-18(36)20-12-22(16-34(15-20)14-19-6-4-5-7-24(19)29)32-27(37)35-17-25-23(28(35,2)3)13-30-26(33-25)31-21-8-10-38-11-9-21;2*1-3-23(2)18-13-24-21(25-17-9-11-31-12-10-17)26-19(18)14-28(23)22(30)27-20(15-29)16-7-5-4-6-8-16;1-3-22(2)18-13-24-20(26-17-8-10-30-11-9-17)27-19(18)14-28(22)21(29)25-12-15-4-6-16(23)7-5-15/h5-7,12,14,22-24H,8-11,13,15-18H2,1-4H3,(H,32,37)(H,30,31,33);4-7,13,20-22H,8-12,14-17H2,1-3H3,(H,32,37)(H,30,31,33);2*4-8,13,17,20,29H,3,9-12,14-15H2,1-2H3,(H,27,30)(H,24,25,26);4-7,13,17H,3,8-12,14H2,1-2H3,(H,25,29)(H,24,26,27)/t;;20-,23+;20-,23-;/m..11./s1.

What are the key properties of N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?

N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 2326.34 g/mol, XLogP of 17.04, 29 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(3-methylphenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 159706783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).