4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C14H18ClN5O2 — CID 139300317

IUPAC4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOCc1ccn(-c2nc(Cl)cc(NC3CCC(O)CC3)n2)n1
InChIInChI=1S/C14H18ClN5O2/c15-12-7-13(16-9-1-3-11(22)4-2-9)18-14(17-12)20-6-5-10(8-21)19-20/h5-7,9,11,21-22H,1-4,8H2,(H,16,17,18)
InChIKeyREMQASRMVFPJRP-UHFFFAOYSA-N
MW323.78 g/mol
LogP1.52
Rot. Bonds4

About 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 139300317) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID139300317
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOCc1ccn(-c2nc(Cl)cc(NC3CCC(O)CC3)n2)n1
InChIInChI=1S/C14H18ClN5O2/c15-12-7-13(16-9-1-3-11(22)4-2-9)18-14(17-12)20-6-5-10(8-21)19-20/h5-7,9,11,21-22H,1-4,8H2,(H,16,17,18)
InChIKeyREMQASRMVFPJRP-UHFFFAOYSA-N
XLogP1.52
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 139300317) is 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol is OCc1ccn(-c2nc(Cl)cc(NC3CCC(O)CC3)n2)n1.
What is the InChIKey of 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is REMQASRMVFPJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c15-12-7-13(16-9-1-3-11(22)4-2-9)18-14(17-12)20-6-5-10(8-21)19-20/h5-7,9,11,21-22H,1-4,8H2,(H,16,17,18).
What are the key properties of 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 323.78 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 139300317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).