N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide

C25H34N6O — CID 42679253

IUPACN-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide
SMILESCCc1nc(NC2CCC(NC(=O)C(C)C)CC2)c2c(C)nn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C25H34N6O/c1-6-21-28-23(26-18-9-11-19(12-10-18)27-25(32)15(2)3)22-17(5)30-31(24(22)29-21)20-13-7-16(4)8-14-20/h7-8,13-15,18-19H,6,9-12H2,1-5H3,(H,27,32)(H,26,28,29)
InChIKeyMCDRRLNCVNXPQT-UHFFFAOYSA-N
MW434.59 g/mol
LogP4.49
Rot. Bonds6

About N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide

N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide (PubChem CID 42679253) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide
PubChem CID42679253
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC NameN-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide
SMILESCCc1nc(NC2CCC(NC(=O)C(C)C)CC2)c2c(C)nn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C25H34N6O/c1-6-21-28-23(26-18-9-11-19(12-10-18)27-25(32)15(2)3)22-17(5)30-31(24(22)29-21)20-13-7-16(4)8-14-20/h7-8,13-15,18-19H,6,9-12H2,1-5H3,(H,27,32)(H,26,28,29)
InChIKeyMCDRRLNCVNXPQT-UHFFFAOYSA-N
XLogP4.49
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide (CID 42679253) is N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide is CCc1nc(NC2CCC(NC(=O)C(C)C)CC2)c2c(C)nn(-c3ccc(C)cc3)c2n1.
What is the InChIKey of N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide?
The InChIKey is MCDRRLNCVNXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-6-21-28-23(26-18-9-11-19(12-10-18)27-25(32)15(2)3)22-17(5)30-31(24(22)29-21)20-13-7-16(4)8-14-20/h7-8,13-15,18-19H,6,9-12H2,1-5H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide?
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide has a molecular weight of 434.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 42679253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).