(1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride

C26H31ClN8O4S2 — CID 158726680

IUPAC(1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
SMILESCOCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](C(=O)Nc3nccs3)[C@@H](O)[C@H]2O)n1.Cl
InChIInChI=1S/C26H30N8O4S2.ClH/c1-12-17(24-32-19-16(40-24)5-6-27-18(19)13-3-4-13)22(33-25(30-12)28-7-9-38-2)31-15-11-14(20(35)21(15)36)23(37)34-26-29-8-10-39-26;/h5-6,8,10,13-15,20-21,35-36H,3-4,7,9,11H2,1-2H3,(H,29,34,37)(H2,28,30,31,33);1H/t14-,15+,20+,21-;/m0./s1
InChIKeyVANYICWHBKKJFC-ILZXRMLXSA-N
MW619.17 g/mol
LogP3.43
Rot. Bonds10

About (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride

(1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride (PubChem CID 158726680) has the molecular formula C26H31ClN8O4S2 and a molecular weight of 619.17 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
PubChem CID158726680
Molecular FormulaC26H31ClN8O4S2
Molecular Weight619.17 g/mol
Exact Mass618.16
IUPAC Name(1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
SMILESCOCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](C(=O)Nc3nccs3)[C@@H](O)[C@H]2O)n1.Cl
InChIInChI=1S/C26H30N8O4S2.ClH/c1-12-17(24-32-19-16(40-24)5-6-27-18(19)13-3-4-13)22(33-25(30-12)28-7-9-38-2)31-15-11-14(20(35)21(15)36)23(37)34-26-29-8-10-39-26;/h5-6,8,10,13-15,20-21,35-36H,3-4,7,9,11H2,1-2H3,(H,29,34,37)(H2,28,30,31,33);1H/t14-,15+,20+,21-;/m0./s1
InChIKeyVANYICWHBKKJFC-ILZXRMLXSA-N
XLogP3.43
TPSA167.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-(2-methoxyethyl)-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]pyrimidine-2,4-diamine
CID 123268425
1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one
CID 147178943
1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
CID 123526753
(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
CID 90366481
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90366453
(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90366153
(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
CID 90369013
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 53374492
methyl N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]carbamate
CID 90366422
2-(1-hydroxy-2-methylpropyl)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 123407019
[4-[[2-amino-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-morpholin-4-ylmethanone
CID 77446756
(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol
CID 90365962

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride (CID 158726680) is (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride is COCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](C(=O)Nc3nccs3)[C@@H](O)[C@H]2O)n1.Cl.
What is the InChIKey of (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride?
The InChIKey is VANYICWHBKKJFC-ILZXRMLXSA-N. The full InChI is InChI=1S/C26H30N8O4S2.ClH/c1-12-17(24-32-19-16(40-24)5-6-27-18(19)13-3-4-13)22(33-25(30-12)28-7-9-38-2)31-15-11-14(20(35)21(15)36)23(37)34-26-29-8-10-39-26;/h5-6,8,10,13-15,20-21,35-36H,3-4,7,9,11H2,1-2H3,(H,29,34,37)(H2,28,30,31,33);1H/t14-,15+,20+,21-;/m0./s1.
What are the key properties of (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride?
(1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride has a molecular weight of 619.17 g/mol, XLogP of 3.43, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride is sourced from PubChem (CID 158726680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).