[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate

C26H32F2N6O5S — CID 70696265

IUPAC[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)OCC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C26H32F2N6O5S/c1-4-7-40-25-30-23(29-17-9-14(17)13-5-6-15(27)16(28)8-13)20-24(31-25)34(33-32-20)18-10-19(22(36)21(18)35)39-26(37)38-11-12(2)3/h5-6,8,12,14,17-19,21-22,35-36H,4,7,9-11H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1
InChIKeyLBFGVOFBYKGNNL-FYEBJQQMSA-N
MW578.64 g/mol
LogP3.81
Rot. Bonds10

About [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate

[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate (PubChem CID 70696265) has the molecular formula C26H32F2N6O5S and a molecular weight of 578.64 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate
PubChem CID70696265
Molecular FormulaC26H32F2N6O5S
Molecular Weight578.64 g/mol
Exact Mass578.21
IUPAC Name[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)OCC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C26H32F2N6O5S/c1-4-7-40-25-30-23(29-17-9-14(17)13-5-6-15(27)16(28)8-13)20-24(31-25)34(33-32-20)18-10-19(22(36)21(18)35)39-26(37)38-11-12(2)3/h5-6,8,12,14,17-19,21-22,35-36H,4,7,9-11H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1
InChIKeyLBFGVOFBYKGNNL-FYEBJQQMSA-N
XLogP3.81
TPSA144.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate?
The IUPAC name of [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate (CID 70696265) is [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate.
What is the SMILES notation for [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate?
The canonical SMILES for [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)OCC(C)C)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate?
The InChIKey is LBFGVOFBYKGNNL-FYEBJQQMSA-N. The full InChI is InChI=1S/C26H32F2N6O5S/c1-4-7-40-25-30-23(29-17-9-14(17)13-5-6-15(27)16(28)8-13)20-24(31-25)34(33-32-20)18-10-19(22(36)21(18)35)39-26(37)38-11-12(2)3/h5-6,8,12,14,17-19,21-22,35-36H,4,7,9-11H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1.
What are the key properties of [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate?
[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate has a molecular weight of 578.64 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl] 2-methylpropyl carbonate is sourced from PubChem (CID 70696265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).