(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol

C24H29F3N6O3S — CID 71264479

IUPAC(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3CC(OC(C)(C)O)[C@@H](O)[C@@H]3F)c2n1
InChIInChI=1S/C24H29F3N6O3S/c1-4-7-37-23-29-21(28-15-9-12(15)11-5-6-13(25)14(26)8-11)19-22(30-23)33(32-31-19)16-10-17(20(34)18(16)27)36-24(2,3)35/h5-6,8,12,15-18,20,34-35H,4,7,9-10H2,1-3H3,(H,28,29,30)/t12-,15+,16-,17?,18+,20+/m0/s1
InChIKeyBPQUTNKSYHAZSX-DJBQAZOASA-N
MW538.60 g/mol
LogP3.73
Rot. Bonds9

About (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol

(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol (PubChem CID 71264479) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
PubChem CID71264479
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3CC(OC(C)(C)O)[C@@H](O)[C@@H]3F)c2n1
InChIInChI=1S/C24H29F3N6O3S/c1-4-7-37-23-29-21(28-15-9-12(15)11-5-6-13(25)14(26)8-11)19-22(30-23)33(32-31-19)16-10-17(20(34)18(16)27)36-24(2,3)35/h5-6,8,12,15-18,20,34-35H,4,7,9-10H2,1-3H3,(H,28,29,30)/t12-,15+,16-,17?,18+,20+/m0/s1
InChIKeyBPQUTNKSYHAZSX-DJBQAZOASA-N
XLogP3.73
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
The IUPAC name of (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol (CID 71264479) is (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3CC(OC(C)(C)O)[C@@H](O)[C@@H]3F)c2n1.
What is the InChIKey of (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
The InChIKey is BPQUTNKSYHAZSX-DJBQAZOASA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c1-4-7-37-23-29-21(28-15-9-12(15)11-5-6-13(25)14(26)8-11)19-22(30-23)33(32-31-19)16-10-17(20(34)18(16)27)36-24(2,3)35/h5-6,8,12,15-18,20,34-35H,4,7,9-10H2,1-3H3,(H,28,29,30)/t12-,15+,16-,17?,18+,20+/m0/s1.
What are the key properties of (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol has a molecular weight of 538.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 71264479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).