(1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C27H28F4N8O2 — CID 170601091

About (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601091) has the molecular formula C27H28F4N8O2 and a molecular weight of 572.57 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170601091
• Molecular Formula: C27H28F4N8O2
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.23
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2ccc(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(C3(n4cnc5c(N)ncnc54)CC3)n2)cc1F
• InChI: InChI=1S/C27H28F4N8O2/c1-41-19-10-15(28)14(9-16(19)29)17-3-4-18(38-8-2-5-26(33,11-38)22(40)23(30)31)21(37-17)27(6-7-27)39-13-36-20-24(32)34-12-35-25(20)39/h3-4,9-10,12-13,22-23,40H,2,5-8,11,33H2,1H3,(H2,32,34,35)/t22-,26-/m1/s1
• InChIKey: YNFSKKHFQHKHLE-ATIYNZHBSA-N
• XLogP: 3.22
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601091) is (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2ccc(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(C3(n4cnc5c(N)ncnc54)CC3)n2)cc1F.

What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The InChIKey is YNFSKKHFQHKHLE-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H28F4N8O2/c1-41-19-10-15(28)14(9-16(19)29)17-3-4-18(38-8-2-5-26(33,11-38)22(40)23(30)31)21(37-17)27(6-7-27)39-13-36-20-24(32)34-12-35-25(20)39/h3-4,9-10,12-13,22-23,40H,2,5-8,11,33H2,1H3,(H2,32,34,35)/t22-,26-/m1/s1.

What are the key properties of (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

(1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 572.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).