2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide

C26H35N7O4S — CID 142648920

IUPAC2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn(C3CC(C(=O)N(C)CCOC)C(O)C3O)c2n1
InChIInChI=1S/C26H35N7O4S/c1-4-12-38-26-28-23(27-18-13-16(18)15-8-6-5-7-9-15)20-24(29-26)33(31-30-20)19-14-17(21(34)22(19)35)25(36)32(2)10-11-37-3/h5-9,16-19,21-22,34-35H,4,10-14H2,1-3H3,(H,27,28,29)
InChIKeyAXOHVNPJPHJVJP-UHFFFAOYSA-N
MW541.68 g/mol
LogP2.08
Rot. Bonds11

About 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide

2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (PubChem CID 142648920) has the molecular formula C26H35N7O4S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
PubChem CID142648920
Molecular FormulaC26H35N7O4S
Molecular Weight541.68 g/mol
Exact Mass541.25
IUPAC Name2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn(C3CC(C(=O)N(C)CCOC)C(O)C3O)c2n1
InChIInChI=1S/C26H35N7O4S/c1-4-12-38-26-28-23(27-18-13-16(18)15-8-6-5-7-9-15)20-24(29-26)33(31-30-20)19-14-17(21(34)22(19)35)25(36)32(2)10-11-37-3/h5-9,16-19,21-22,34-35H,4,10-14H2,1-3H3,(H,27,28,29)
InChIKeyAXOHVNPJPHJVJP-UHFFFAOYSA-N
XLogP2.08
TPSA138.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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
(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
4-[7-[[2-(4-phenoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 142645551
(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,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 68728693
(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
(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
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,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
(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol
CID 24985835
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
4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
CID 54215274

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The IUPAC name of 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) is 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is CCCSc1nc(NC2CC2c2ccccc2)c2nnn(C3CC(C(=O)N(C)CCOC)C(O)C3O)c2n1.
What is the InChIKey of 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The InChIKey is AXOHVNPJPHJVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4S/c1-4-12-38-26-28-23(27-18-13-16(18)15-8-6-5-7-9-15)20-24(29-26)33(31-30-20)19-14-17(21(34)22(19)35)25(36)32(2)10-11-37-3/h5-9,16-19,21-22,34-35H,4,10-14H2,1-3H3,(H,27,28,29).
What are the key properties of 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-(2-methoxyethyl)-N-methyl-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 142648920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).