N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide

C24H29ClN6O — CID 42673938

IUPACN-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
SMILESCc1nc(NC2CCC(NC(=O)C3CCCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C24H29ClN6O/c1-15-27-22(21-14-26-31(23(21)28-15)20-8-4-7-17(25)13-20)29-18-9-11-19(12-10-18)30-24(32)16-5-2-3-6-16/h4,7-8,13-14,16,18-19H,2-3,5-6,9-12H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyMXZYQMRZLFVRHL-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.81
Rot. Bonds5

About N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide

N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide (PubChem CID 42673938) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
PubChem CID42673938
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC NameN-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
SMILESCc1nc(NC2CCC(NC(=O)C3CCCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C24H29ClN6O/c1-15-27-22(21-14-26-31(23(21)28-15)20-8-4-7-17(25)13-20)29-18-9-11-19(12-10-18)30-24(32)16-5-2-3-6-16/h4,7-8,13-14,16,18-19H,2-3,5-6,9-12H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyMXZYQMRZLFVRHL-UHFFFAOYSA-N
XLogP4.81
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide (CID 42673938) is N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide is Cc1nc(NC2CCC(NC(=O)C3CCCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
The InChIKey is MXZYQMRZLFVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-15-27-22(21-14-26-31(23(21)28-15)20-8-4-7-17(25)13-20)29-18-9-11-19(12-10-18)30-24(32)16-5-2-3-6-16/h4,7-8,13-14,16,18-19H,2-3,5-6,9-12H2,1H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide is sourced from PubChem (CID 42673938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).