6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide

C25H29FN8O3 — CID 121409043

About 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide

6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide (PubChem CID 121409043) has the molecular formula C25H29FN8O3 and a molecular weight of 508.56 g/mol. Its IUPAC name is 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
• PubChem CID: 121409043
• Molecular Formula: C25H29FN8O3
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.23
• IUPAC Name: 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
• SMILES: N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC23CC(C2)C3)cc(N2CC[C@H](COc3cncnc3N)[C@@H](F)C2)n1
• InChI: InChI=1S/C25H29FN8O3/c26-18-10-34(2-1-15(18)11-36-20-9-29-13-30-22(20)28)21-4-19(23(35)33-25-5-14(6-25)7-25)31-24(32-21)37-12-17-3-16(17)8-27/h4,9,13-18H,1-3,5-7,10-12H2,(H,33,35)(H2,28,29,30)/t14?,15-,16+,17-,18+,25?/m1/s1
• InChIKey: FBZJWXKIBNFXOP-MEJVQTSWSA-N
• XLogP: 1.91
• TPSA: 152.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide (CID 121409043) is 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC23CC(C2)C3)cc(N2CC[C@H](COc3cncnc3N)[C@@H](F)C2)n1.

What is the InChIKey of 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide?

The InChIKey is FBZJWXKIBNFXOP-MEJVQTSWSA-N. The full InChI is InChI=1S/C25H29FN8O3/c26-18-10-34(2-1-15(18)11-36-20-9-29-13-30-22(20)28)21-4-19(23(35)33-25-5-14(6-25)7-25)31-24(32-21)37-12-17-3-16(17)8-27/h4,9,13-18H,1-3,5-7,10-12H2,(H,33,35)(H2,28,29,30)/t14?,15-,16+,17-,18+,25?/m1/s1.

What are the key properties of 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide?

6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).