2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C25H30N8O4 — CID 121409191

About 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409191) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 121409191
• Molecular Formula: C25H30N8O4
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5(C#N)CC5)n4)CC3)c12
• InChI: InChI=1S/C25H30N8O4/c1-15(12-34)28-23(35)17-11-19(30-24(29-17)37-14-25(13-26)6-7-25)33-9-4-16(5-10-33)21-20-18(36-2)3-8-27-22(20)32-31-21/h3,8,11,15-16,34H,4-7,9-10,12,14H2,1-2H3,(H,28,35)(H,27,31,32)/t15-/m1/s1
• InChIKey: YVHANPIDRDAABC-OAHLLOKOSA-N
• XLogP: 1.93
• TPSA: 162.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409191) is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5(C#N)CC5)n4)CC3)c12.

What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is YVHANPIDRDAABC-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-15(12-34)28-23(35)17-11-19(30-24(29-17)37-14-25(13-26)6-7-25)33-9-4-16(5-10-33)21-20-18(36-2)3-8-27-22(20)32-31-21/h3,8,11,15-16,34H,4-7,9-10,12,14H2,1-2H3,(H,28,35)(H,27,31,32)/t15-/m1/s1.

What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).