N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide

C18H18ClN5O2 — CID 88890629

IUPACN-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide
SMILESO=CNc1ccc(-c2nc(Cl)nc3c2cnn3C2CCC(O)CC2)cc1
InChIInChI=1S/C18H18ClN5O2/c19-18-22-16(11-1-3-12(4-2-11)20-10-25)15-9-21-24(17(15)23-18)13-5-7-14(26)8-6-13/h1-4,9-10,13-14,26H,5-8H2,(H,20,25)
InChIKeyRHNNZJMCOFLDDS-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.19
Rot. Bonds4

About N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide

N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide (PubChem CID 88890629) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide
PubChem CID88890629
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC NameN-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide
SMILESO=CNc1ccc(-c2nc(Cl)nc3c2cnn3C2CCC(O)CC2)cc1
InChIInChI=1S/C18H18ClN5O2/c19-18-22-16(11-1-3-12(4-2-11)20-10-25)15-9-21-24(17(15)23-18)13-5-7-14(26)8-6-13/h1-4,9-10,13-14,26H,5-8H2,(H,20,25)
InChIKeyRHNNZJMCOFLDDS-UHFFFAOYSA-N
XLogP3.19
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide?
The IUPAC name of N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide (CID 88890629) is N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide.
What is the SMILES notation for N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide?
The canonical SMILES for N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide is O=CNc1ccc(-c2nc(Cl)nc3c2cnn3C2CCC(O)CC2)cc1.
What is the InChIKey of N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide?
The InChIKey is RHNNZJMCOFLDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-18-22-16(11-1-3-12(4-2-11)20-10-25)15-9-21-24(17(15)23-18)13-5-7-14(26)8-6-13/h1-4,9-10,13-14,26H,5-8H2,(H,20,25).
What are the key properties of N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide?
N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide has a molecular weight of 371.83 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]formamide is sourced from PubChem (CID 88890629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).