4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

C27H30N6O4S — CID 142645551

IUPAC4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
SMILESCCCSc1nc(NC2CC2c2ccc(Oc3ccccc3)cc2)c2nnn(C3CC(O)C(O)C3O)c2n1
InChIInChI=1S/C27H30N6O4S/c1-2-12-38-27-29-25(22-26(30-27)33(32-31-22)20-14-21(34)24(36)23(20)35)28-19-13-18(19)15-8-10-17(11-9-15)37-16-6-4-3-5-7-16/h3-11,18-21,23-24,34-36H,2,12-14H2,1H3,(H,28,29,30)
InChIKeyLAAVTYUOFGEIEY-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.51
Rot. Bonds9

About 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (PubChem CID 142645551) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

Molecular Properties

Compound Name4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
PubChem CID142645551
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
SMILESCCCSc1nc(NC2CC2c2ccc(Oc3ccccc3)cc2)c2nnn(C3CC(O)C(O)C3O)c2n1
InChIInChI=1S/C27H30N6O4S/c1-2-12-38-27-29-25(22-26(30-27)33(32-31-22)20-14-21(34)24(36)23(20)35)28-19-13-18(19)15-8-10-17(11-9-15)37-16-6-4-3-5-7-16/h3-11,18-21,23-24,34-36H,2,12-14H2,1H3,(H,28,29,30)
InChIKeyLAAVTYUOFGEIEY-UHFFFAOYSA-N
XLogP3.51
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
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
2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide
CID 90700733
(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
(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,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 68715498
(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
CID 70113362
(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 68728693
2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
CID 142648920
(2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid
CID 139949936
2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
CID 169451564

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?
The IUPAC name of 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (CID 142645551) is 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.
What is the SMILES notation for 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?
The canonical SMILES for 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is CCCSc1nc(NC2CC2c2ccc(Oc3ccccc3)cc2)c2nnn(C3CC(O)C(O)C3O)c2n1.
What is the InChIKey of 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?
The InChIKey is LAAVTYUOFGEIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-2-12-38-27-29-25(22-26(30-27)33(32-31-22)20-14-21(34)24(36)23(20)35)28-19-13-18(19)15-8-10-17(11-9-15)37-16-6-4-3-5-7-16/h3-11,18-21,23-24,34-36H,2,12-14H2,1H3,(H,28,29,30).
What are the key properties of 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?
4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol has a molecular weight of 534.64 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is sourced from PubChem (CID 142645551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).