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

C27H31N7O4 — CID 121409433

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

N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide (PubChem CID 121409433) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide
• PubChem CID: 121409433
• Molecular Formula: C27H31N7O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide
• SMILES: COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCc5ccccc5)n4)CC3)c12
• InChI: InChI=1S/C27H31N7O4/c1-17(15-35)29-26(36)20-14-22(31-27(30-20)38-16-18-6-4-3-5-7-18)34-12-9-19(10-13-34)24-23-21(37-2)8-11-28-25(23)33-32-24/h3-8,11,14,17,19,35H,9-10,12-13,15-16H2,1-2H3,(H,29,36)(H,28,32,33)/t17-/m1/s1
• InChIKey: QQYGYOFXHJMHQZ-QGZVFWFLSA-N
• XLogP: 2.83
• TPSA: 138.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide (CID 121409433) is N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCc5ccccc5)n4)CC3)c12.

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

The InChIKey is QQYGYOFXHJMHQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-17(15-35)29-26(36)20-14-22(31-27(30-20)38-16-18-6-4-3-5-7-18)34-12-9-19(10-13-34)24-23-21(37-2)8-11-28-25(23)33-32-24/h3-8,11,14,17,19,35H,9-10,12-13,15-16H2,1-2H3,(H,29,36)(H,28,32,33)/t17-/m1/s1.

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

N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-phenylmethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 121409433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).