4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol

C43H46N6O4S — CID 54215274

IUPAC4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn(C3CC(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)CC3O)c2n1
InChIInChI=1S/C43H46N6O4S/c1-4-23-54-42-45-40(44-36-26-35(36)29-11-7-5-8-12-29)39-41(46-42)49(48-47-39)37-24-28(25-38(37)50)27-53-43(30-13-9-6-10-14-30,31-15-19-33(51-2)20-16-31)32-17-21-34(52-3)22-18-32/h5-22,28,35-38,50H,4,23-27H2,1-3H3,(H,44,45,46)
InChIKeyPYSRQYCACYTJNR-UHFFFAOYSA-N
MW742.95 g/mol
LogP8.03
Rot. Bonds15

About 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol

4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol (PubChem CID 54215274) has the molecular formula C43H46N6O4S and a molecular weight of 742.95 g/mol. Its IUPAC name is 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
PubChem CID54215274
Molecular FormulaC43H46N6O4S
Molecular Weight742.95 g/mol
Exact Mass742.33
IUPAC Name4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn(C3CC(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)CC3O)c2n1
InChIInChI=1S/C43H46N6O4S/c1-4-23-54-42-45-40(44-36-26-35(36)29-11-7-5-8-12-29)39-41(46-42)49(48-47-39)37-24-28(25-38(37)50)27-53-43(30-13-9-6-10-14-30,31-15-19-33(51-2)20-16-31)32-17-21-34(52-3)22-18-32/h5-22,28,35-38,50H,4,23-27H2,1-3H3,(H,44,45,46)
InChIKeyPYSRQYCACYTJNR-UHFFFAOYSA-N
XLogP8.03
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
CID 22115778
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
(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)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
CID 70113362
(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
(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
(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
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
(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
2-[(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]oxyethyl (E)-3-phenylprop-2-enoate
CID 70687902
methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
CID 123287061
2-[[6-[7-[[2-(4-fluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 123519556

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?
The IUPAC name of 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol (CID 54215274) is 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol.
What is the SMILES notation for 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?
The canonical SMILES for 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol is CCCSc1nc(NC2CC2c2ccccc2)c2nnn(C3CC(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)CC3O)c2n1.
What is the InChIKey of 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?
The InChIKey is PYSRQYCACYTJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O4S/c1-4-23-54-42-45-40(44-36-26-35(36)29-11-7-5-8-12-29)39-41(46-42)49(48-47-39)37-24-28(25-38(37)50)27-53-43(30-13-9-6-10-14-30,31-15-19-33(51-2)20-16-31)32-17-21-34(52-3)22-18-32/h5-22,28,35-38,50H,4,23-27H2,1-3H3,(H,44,45,46).
What are the key properties of 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?
4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol has a molecular weight of 742.95 g/mol, XLogP of 8.03, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 54215274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).