[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C17H18ClN5O — CID 88566282

IUPAC[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(C#Cc2cccnc2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C17H18ClN5O/c18-15-14(6-4-11-2-1-7-20-9-11)16(23-17(19)22-15)21-13-5-3-12(8-13)10-24/h1-2,7,9,12-13,24H,3,5,8,10H2,(H3,19,21,22,23)/t12-,13+/m1/s1
InChIKeyYGHDSCQDDBXGON-OLZOCXBDSA-N
MW343.82 g/mol
LogP2.08
Rot. Bonds3

About [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88566282) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88566282
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(C#Cc2cccnc2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C17H18ClN5O/c18-15-14(6-4-11-2-1-7-20-9-11)16(23-17(19)22-15)21-13-5-3-12(8-13)10-24/h1-2,7,9,12-13,24H,3,5,8,10H2,(H3,19,21,22,23)/t12-,13+/m1/s1
InChIKeyYGHDSCQDDBXGON-OLZOCXBDSA-N
XLogP2.08
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88566282) is [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Nc1nc(Cl)c(C#Cc2cccnc2)c(N[C@H]2CC[C@@H](CO)C2)n1.
What is the InChIKey of [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is YGHDSCQDDBXGON-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-15-14(6-4-11-2-1-7-20-9-11)16(23-17(19)22-15)21-13-5-3-12(8-13)10-24/h1-2,7,9,12-13,24H,3,5,8,10H2,(H3,19,21,22,23)/t12-,13+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 343.82 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88566282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).