6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide

C24H29F3N8O4 — CID 126683556

About 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide

6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide (PubChem CID 126683556) has the molecular formula C24H29F3N8O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide
• PubChem CID: 126683556
• Molecular Formula: C24H29F3N8O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.23
• IUPAC Name: 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide
• SMILES: N#CC1C[C@@H]1COc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cncnc3N)CC2)n1
• InChI: InChI=1S/C24H29F3N8O4/c25-24(26,27)19(3-6-36)33-22(37)17-8-20(34-23(32-17)39-12-16-7-15(16)9-28)35-4-1-14(2-5-35)11-38-18-10-30-13-31-21(18)29/h8,10,13-16,19,36H,1-7,11-12H2,(H,33,37)(H2,29,30,31)/t15?,16-,19?/m1/s1
• InChIKey: XNDGWWSTMKKJDE-KOHRHEQBSA-N
• XLogP: 1.73
• TPSA: 172.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide?

The IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide (CID 126683556) is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide is N#CC1C[C@@H]1COc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cncnc3N)CC2)n1.

What is the InChIKey of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide?

The InChIKey is XNDGWWSTMKKJDE-KOHRHEQBSA-N. The full InChI is InChI=1S/C24H29F3N8O4/c25-24(26,27)19(3-6-36)33-22(37)17-8-20(34-23(32-17)39-12-16-7-15(16)9-28)35-4-1-14(2-5-35)11-38-18-10-30-13-31-21(18)29/h8,10,13-16,19,36H,1-7,11-12H2,(H,33,37)(H2,29,30,31)/t15?,16-,19?/m1/s1.

What are the key properties of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide?

6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 126683556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).