3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C25H26N6O4S — CID 123712622

IUPAC3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(NC3CC(CO)C(O)C3O)n2)ccn1
InChIInChI=1S/C25H26N6O4S/c1-35-20-10-16(7-8-26-20)28-25-27-11-17(24-30-19(13-36-24)14-5-3-2-4-6-14)23(31-25)29-18-9-15(12-32)21(33)22(18)34/h2-8,10-11,13,15,18,21-22,32-34H,9,12H2,1H3,(H2,26,27,28,29,31)
InChIKeyPDDZZYSIFXNXNB-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.93
Rot. Bonds8

About 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 123712622) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID123712622
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(NC3CC(CO)C(O)C3O)n2)ccn1
InChIInChI=1S/C25H26N6O4S/c1-35-20-10-16(7-8-26-20)28-25-27-11-17(24-30-19(13-36-24)14-5-3-2-4-6-14)23(31-25)29-18-9-15(12-32)21(33)22(18)34/h2-8,10-11,13,15,18,21-22,32-34H,9,12H2,1H3,(H2,26,27,28,29,31)
InChIKeyPDDZZYSIFXNXNB-UHFFFAOYSA-N
XLogP2.93
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Related Compounds

3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123863582
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118719442
(1R,2S,3R,5R)-3-[[2-amino-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[2-amino-5-(5-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159965128
5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570831
3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
CID 123497399
[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol
CID 137448107
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-(N-methylanilino)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58571096
N-(3-methoxy-1-methylpyrazol-5-yl)-4-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 170573890
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919410
methyl (1R,2R,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-hydroxy-3-methoxycyclopentane-1-carboxylate
CID 137440335
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 118453726

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 123712622) is 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(NC3CC(CO)C(O)C3O)n2)ccn1.
What is the InChIKey of 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is PDDZZYSIFXNXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-35-20-10-16(7-8-26-20)28-25-27-11-17(24-30-19(13-36-24)14-5-3-2-4-6-14)23(31-25)29-18-9-15(12-32)21(33)22(18)34/h2-8,10-11,13,15,18,21-22,32-34H,9,12H2,1H3,(H2,26,27,28,29,31).
What are the key properties of 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 506.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 123712622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).