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

C21H20ClN5OS — CID 88566254

IUPAC[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(C#Cc2ccc(-c3cccnc3)s2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C21H20ClN5OS/c22-19-17(7-5-16-6-8-18(29-16)14-2-1-9-24-11-14)20(27-21(23)26-19)25-15-4-3-13(10-15)12-28/h1-2,6,8-9,11,13,15,28H,3-4,10,12H2,(H3,23,25,26,27)/t13-,15+/m1/s1
InChIKeyDVVWPEIKWHOHIA-HIFRSBDPSA-N
MW425.95 g/mol
LogP3.81
Rot. Bonds4

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

[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88566254) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88566254
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(Cl)c(C#Cc2ccc(-c3cccnc3)s2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C21H20ClN5OS/c22-19-17(7-5-16-6-8-18(29-16)14-2-1-9-24-11-14)20(27-21(23)26-19)25-15-4-3-13(10-15)12-28/h1-2,6,8-9,11,13,15,28H,3-4,10,12H2,(H3,23,25,26,27)/t13-,15+/m1/s1
InChIKeyDVVWPEIKWHOHIA-HIFRSBDPSA-N
XLogP3.81
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88566254) is [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is Nc1nc(Cl)c(C#Cc2ccc(-c3cccnc3)s2)c(N[C@H]2CC[C@@H](CO)C2)n1.
What is the InChIKey of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is DVVWPEIKWHOHIA-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c22-19-17(7-5-16-6-8-18(29-16)14-2-1-9-24-11-14)20(27-21(23)26-19)25-15-4-3-13(10-15)12-28/h1-2,6,8-9,11,13,15,28H,3-4,10,12H2,(H3,23,25,26,27)/t13-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 425.95 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(5-pyridin-3-ylthiophen-2-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88566254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).