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

C18H18Cl2N4O — CID 143946912

IUPAC[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(C#Cc2ccccc2Cl)c(NC2CCC(CO)C2)n1
InChIInChI=1S/C18H18Cl2N4O/c19-15-4-2-1-3-12(15)6-8-14-16(20)23-18(21)24-17(14)22-13-7-5-11(9-13)10-25/h1-4,11,13,25H,5,7,9-10H2,(H3,21,22,23,24)
InChIKeyRVBYEINLKVYTFJ-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.34
Rot. Bonds3

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

[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143946912) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143946912
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(C#Cc2ccccc2Cl)c(NC2CCC(CO)C2)n1
InChIInChI=1S/C18H18Cl2N4O/c19-15-4-2-1-3-12(15)6-8-14-16(20)23-18(21)24-17(14)22-13-7-5-11(9-13)10-25/h1-4,11,13,25H,5,7,9-10H2,(H3,21,22,23,24)
InChIKeyRVBYEINLKVYTFJ-UHFFFAOYSA-N
XLogP3.34
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946879
[(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-[(2-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88884061
[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,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
(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,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176089
2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide
CID 57402962
[(1R,3S)-3-[[2-amino-6-chloro-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566342
[(1R,3S)-3-[[2-amino-6-chloro-5-(4-methoxy-2-methylphenyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566327
[(1R)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclopentyl]methanol;ethane;propane-2,2-diol
CID 144952554

Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143946912) is [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is Nc1nc(Cl)c(C#Cc2ccccc2Cl)c(NC2CCC(CO)C2)n1.
What is the InChIKey of [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is RVBYEINLKVYTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c19-15-4-2-1-3-12(15)6-8-14-16(20)23-18(21)24-17(14)22-13-7-5-11(9-13)10-25/h1-4,11,13,25H,5,7,9-10H2,(H3,21,22,23,24).
What are the key properties of [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 377.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143946912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).