N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C24H29N7O3 — CID 121408988

About N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121408988) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 121408988
• Molecular Formula: C24H29N7O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.23
• IUPAC Name: N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: C[C@@H](O)COc1nc(C(=O)NC23CC(C2)C3)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
• InChI: InChI=1S/C24H29N7O3/c1-14(32)13-34-23-26-18(22(33)28-24-10-15(11-24)12-24)9-19(27-23)31-7-4-16(5-8-31)20-17-3-2-6-25-21(17)30-29-20/h2-3,6,9,14-16,32H,4-5,7-8,10-13H2,1H3,(H,28,33)(H,25,29,30)/t14-,15?,24?/m1/s1
• InChIKey: MFKXCYKXBMMQIV-CPLRLIKUSA-N
• XLogP: 2.17
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121408988) is N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is C[C@@H](O)COc1nc(C(=O)NC23CC(C2)C3)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.

What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is MFKXCYKXBMMQIV-CPLRLIKUSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-14(32)13-34-23-26-18(22(33)28-24-10-15(11-24)12-24)9-19(27-23)31-7-4-16(5-8-31)20-17-3-2-6-25-21(17)30-29-20/h2-3,6,9,14-16,32H,4-5,7-8,10-13H2,1H3,(H,28,33)(H,25,29,30)/t14-,15?,24?/m1/s1.

What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121408988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).