1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol

C27H37F2N6O2PS — CID 138630891

About 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol

1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol (PubChem CID 138630891) has the molecular formula C27H37F2N6O2PS and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol
• PubChem CID: 138630891
• Molecular Formula: C27H37F2N6O2PS
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol
• SMILES: CCCSc1nc(N(P)C2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC)[C@@H](CC(C)(C)O)C3)c2n1
• InChI: InChI=1S/C27H37F2N6O2PS/c1-5-9-39-26-30-24-23(25(31-26)35(38)21-13-18(21)15-7-8-19(28)20(29)11-15)32-33-34(24)17-10-16(14-27(3,4)36)22(12-17)37-6-2/h7-8,11,16-18,21-22,36H,5-6,9-10,12-14,38H2,1-4H3/t16-,17?,18+,21?,22?/m1/s1
• InChIKey: QGJKMXNZZUSOBU-HCUIJFKHSA-N
• XLogP: 5.67
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol?

The IUPAC name of 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol (CID 138630891) is 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol is CCCSc1nc(N(P)C2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC)[C@@H](CC(C)(C)O)C3)c2n1.

What is the InChIKey of 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol?

The InChIKey is QGJKMXNZZUSOBU-HCUIJFKHSA-N. The full InChI is InChI=1S/C27H37F2N6O2PS/c1-5-9-39-26-30-24-23(25(31-26)35(38)21-13-18(21)15-7-8-19(28)20(29)11-15)32-33-34(24)17-10-16(14-27(3,4)36)22(12-17)37-6-2/h7-8,11,16-18,21-22,36H,5-6,9-10,12-14,38H2,1-4H3/t16-,17?,18+,21?,22?/m1/s1.

What are the key properties of 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol?

1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol has a molecular weight of 578.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol is sourced from PubChem (CID 138630891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).