4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol

C17H18ClN5O — CID 91550730

IUPAC4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol
SMILESOC1CCC(N(c2cccc(Cl)c2)c2ncc3cn[nH]c3n2)CC1
InChIInChI=1S/C17H18ClN5O/c18-12-2-1-3-14(8-12)23(13-4-6-15(24)7-5-13)17-19-9-11-10-20-22-16(11)21-17/h1-3,8-10,13,15,24H,4-7H2,(H,19,20,21,22)
InChIKeyKTDHDWLNYVGVKO-UHFFFAOYSA-N
MW343.82 g/mol
LogP3.45
Rot. Bonds3

About 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol

4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol (PubChem CID 91550730) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol
PubChem CID91550730
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol
SMILESOC1CCC(N(c2cccc(Cl)c2)c2ncc3cn[nH]c3n2)CC1
InChIInChI=1S/C17H18ClN5O/c18-12-2-1-3-14(8-12)23(13-4-6-15(24)7-5-13)17-19-9-11-10-20-22-16(11)21-17/h1-3,8-10,13,15,24H,4-7H2,(H,19,20,21,22)
InChIKeyKTDHDWLNYVGVKO-UHFFFAOYSA-N
XLogP3.45
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol?
The IUPAC name of 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol (CID 91550730) is 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol?
The canonical SMILES for 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol is OC1CCC(N(c2cccc(Cl)c2)c2ncc3cn[nH]c3n2)CC1.
What is the InChIKey of 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol?
The InChIKey is KTDHDWLNYVGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-12-2-1-3-14(8-12)23(13-4-6-15(24)7-5-13)17-19-9-11-10-20-22-16(11)21-17/h1-3,8-10,13,15,24H,4-7H2,(H,19,20,21,22).
What are the key properties of 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol?
4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol has a molecular weight of 343.82 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 91550730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).