(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

C25H34N6O4S — CID 91220018

IUPAC(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILESCCCSc1nc(NC2CC2c2ccc(C)c(OC)c2)c2nnn([C@@H]3C[C@H](CCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H34N6O4S/c1-4-9-36-25-27-23(26-17-12-16(17)14-6-5-13(2)19(11-14)35-3)20-24(28-25)31(30-29-20)18-10-15(7-8-32)21(33)22(18)34/h5-6,11,15-18,21-22,32-34H,4,7-10,12H2,1-3H3,(H,26,27,28)/t15-,16?,17?,18+,21+,22-/m0/s1
InChIKeyNDXQZUMILVKFSZ-RCZQGMBISA-N
MW514.65 g/mol
LogP2.67
Rot. Bonds10

About (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 91220018) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
PubChem CID91220018
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILESCCCSc1nc(NC2CC2c2ccc(C)c(OC)c2)c2nnn([C@@H]3C[C@H](CCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H34N6O4S/c1-4-9-36-25-27-23(26-17-12-16(17)14-6-5-13(2)19(11-14)35-3)20-24(28-25)31(30-29-20)18-10-15(7-8-32)21(33)22(18)34/h5-6,11,15-18,21-22,32-34H,4,7-10,12H2,1-3H3,(H,26,27,28)/t15-,16?,17?,18+,21+,22-/m0/s1
InChIKeyNDXQZUMILVKFSZ-RCZQGMBISA-N
XLogP2.67
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 91148930
(1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 90852828
(1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 90958316
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 91117150
(1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 70103516
(1R,2R,3S,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 151310992
4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 175726707
ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
CID 130205667
cis-(1S,2S)-3-(2,2-difluoroethoxy)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 144529088
2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
CID 169451564
(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol
CID 138631030
4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 142645551

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 91220018) is (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is CCCSc1nc(NC2CC2c2ccc(C)c(OC)c2)c2nnn([C@@H]3C[C@H](CCO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The InChIKey is NDXQZUMILVKFSZ-RCZQGMBISA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-4-9-36-25-27-23(26-17-12-16(17)14-6-5-13(2)19(11-14)35-3)20-24(28-25)31(30-29-20)18-10-15(7-8-32)21(33)22(18)34/h5-6,11,15-18,21-22,32-34H,4,7-10,12H2,1-3H3,(H,26,27,28)/t15-,16?,17?,18+,21+,22-/m0/s1.
What are the key properties of (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 514.65 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 91220018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).