N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide

C29H32N6O — CID 42673596

IUPACN-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCC(Nc3nc(C4CC4)nc4c3cnn4-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C29H32N6O/c1-18-3-7-21(8-4-18)29(36)32-23-13-11-22(12-14-23)31-27-25-17-30-35(24-15-5-19(2)6-16-24)28(25)34-26(33-27)20-9-10-20/h3-8,15-17,20,22-23H,9-14H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyPXLJSEVXJFCNAO-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.46
Rot. Bonds6

About N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide

N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide (PubChem CID 42673596) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
PubChem CID42673596
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC NameN-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCC(Nc3nc(C4CC4)nc4c3cnn4-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C29H32N6O/c1-18-3-7-21(8-4-18)29(36)32-23-13-11-22(12-14-23)31-27-25-17-30-35(24-15-5-19(2)6-16-24)28(25)34-26(33-27)20-9-10-20/h3-8,15-17,20,22-23H,9-14H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyPXLJSEVXJFCNAO-UHFFFAOYSA-N
XLogP5.46
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide (CID 42673596) is N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CCC(Nc3nc(C4CC4)nc4c3cnn4-c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide?
The InChIKey is PXLJSEVXJFCNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-18-3-7-21(8-4-18)29(36)32-23-13-11-22(12-14-23)31-27-25-17-30-35(24-15-5-19(2)6-16-24)28(25)34-26(33-27)20-9-10-20/h3-8,15-17,20,22-23H,9-14H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide?
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide has a molecular weight of 480.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 42673596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).