[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

C19H21ClN4O2 — CID 143946879

IUPAC[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCOc1ccc(C#Cc2c(Cl)nc(N)nc2NC2CC[C@@H](CO)C2)cc1
InChIInChI=1S/C19H21ClN4O2/c1-26-15-7-3-12(4-8-15)5-9-16-17(20)23-19(21)24-18(16)22-14-6-2-13(10-14)11-25/h3-4,7-8,13-14,25H,2,6,10-11H2,1H3,(H3,21,22,23,24)/t13-,14?/m1/s1
InChIKeyCYYZYINGMSVIDW-KWCCSABGSA-N
MW372.86 g/mol
LogP2.69
Rot. Bonds4

About [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143946879) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143946879
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCOc1ccc(C#Cc2c(Cl)nc(N)nc2NC2CC[C@@H](CO)C2)cc1
InChIInChI=1S/C19H21ClN4O2/c1-26-15-7-3-12(4-8-15)5-9-16-17(20)23-19(21)24-18(16)22-14-6-2-13(10-14)11-25/h3-4,7-8,13-14,25H,2,6,10-11H2,1H3,(H3,21,22,23,24)/t13-,14?/m1/s1
InChIKeyCYYZYINGMSVIDW-KWCCSABGSA-N
XLogP2.69
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566282
[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946912
[(1R,3S)-3-[[2-amino-6-chloro-5-(4-methoxy-2-methylphenyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566327
[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566254
[(1R,3S)-3-[[2-amino-6-chloro-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566342
[3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol
CID 143946773
(1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 89100740
[(1R,3S)-3-[[2-amino-6-chloro-5-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88884061
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 57402834
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
[(1R)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclopentyl]methanol;ethane;propane-2,2-diol
CID 144952554
[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88872289

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143946879) is [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is COc1ccc(C#Cc2c(Cl)nc(N)nc2NC2CC[C@@H](CO)C2)cc1.
What is the InChIKey of [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is CYYZYINGMSVIDW-KWCCSABGSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-26-15-7-3-12(4-8-15)5-9-16-17(20)23-19(21)24-18(16)22-14-6-2-13(10-14)11-25/h3-4,7-8,13-14,25H,2,6,10-11H2,1H3,(H3,21,22,23,24)/t13-,14?/m1/s1.
What are the key properties of [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 372.86 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143946879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).