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6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide

C24H27FN8O3 — CID 126683666

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC23CC2C3)cc(N2CC[C@H](COc3cncnc3N)[C@@H](F)C2)n1
InChIInChI=1S/C24H27FN8O3/c25-17-9-33(2-1-13(17)10-35-19-8-28-12-29-21(19)27)20-4-18(22(34)32-24-5-16(24)6-24)30-23(31-20)36-11-15-3-14(15)7-26/h4,8,12-17H,1-3,5-6,9-11H2,(H,32,34)(H2,27,28,29)/t13-,14+,15-,16?,17+,24?/m1/s1
InChIKeyKJOREWUGPKJJFE-SCDVVMAWSA-N
MW494.53 g/mol
LogP1.52
Rot. Bonds9

About 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-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[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide (PubChem CID 126683666) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
PubChem CID126683666
Molecular FormulaC24H27FN8O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC23CC2C3)cc(N2CC[C@H](COc3cncnc3N)[C@@H](F)C2)n1
InChIInChI=1S/C24H27FN8O3/c25-17-9-33(2-1-13(17)10-35-19-8-28-12-29-21(19)27)20-4-18(22(34)32-24-5-16(24)6-24)30-23(31-20)36-11-15-3-14(15)7-26/h4,8,12-17H,1-3,5-6,9-11H2,(H,32,34)(H2,27,28,29)/t13-,14+,15-,16?,17+,24?/m1/s1
InChIKeyKJOREWUGPKJJFE-SCDVVMAWSA-N
XLogP1.52
TPSA152.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide with MolForge

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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[1.1.0]butanyl)-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[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide (CID 126683666) is 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-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[1.1.0]butanyl)-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[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC23CC2C3)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[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide?
The InChIKey is KJOREWUGPKJJFE-SCDVVMAWSA-N. The full InChI is InChI=1S/C24H27FN8O3/c25-17-9-33(2-1-13(17)10-35-19-8-28-12-29-21(19)27)20-4-18(22(34)32-24-5-16(24)6-24)30-23(31-20)36-11-15-3-14(15)7-26/h4,8,12-17H,1-3,5-6,9-11H2,(H,32,34)(H2,27,28,29)/t13-,14+,15-,16?,17+,24?/m1/s1.
What are the key properties of 6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-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[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 1.52, 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[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 126683666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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