4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide

C24H31N7O2 — CID 42675810

IUPAC4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(C3CC3)nc3c2c(C)nn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H31N7O2/c1-4-25-24(32)30-13-5-12-29(14-15-30)22-20-16(2)28-31(18-8-10-19(33-3)11-9-18)23(20)27-21(26-22)17-6-7-17/h8-11,17H,4-7,12-15H2,1-3H3,(H,25,32)
InChIKeyOKWRKUAZJZBGNQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.25
Rot. Bonds5

About 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 42675810) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID42675810
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(C3CC3)nc3c2c(C)nn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H31N7O2/c1-4-25-24(32)30-13-5-12-29(14-15-30)22-20-16(2)28-31(18-8-10-19(33-3)11-9-18)23(20)27-21(26-22)17-6-7-17/h8-11,17H,4-7,12-15H2,1-3H3,(H,25,32)
InChIKeyOKWRKUAZJZBGNQ-UHFFFAOYSA-N
XLogP3.25
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 42675777
6-cyclopropyl-1-(4-methoxyphenyl)-3-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 42670714
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
cyclobutyl-[4-(6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671535
4-[2-cyclopropyl-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286342
[4-[6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671572
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 98391462
cyclobutyl-[4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671520
4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
CID 42671605
N-tert-butyl-4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42673761
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 42679144
cyclopropyl-[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671439

Frequently Asked Questions

What is the IUPAC name of 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 42675810) is 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2nc(C3CC3)nc3c2c(C)nn3-c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is OKWRKUAZJZBGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-4-25-24(32)30-13-5-12-29(14-15-30)22-20-16(2)28-31(18-8-10-19(33-3)11-9-18)23(20)27-21(26-22)17-6-7-17/h8-11,17H,4-7,12-15H2,1-3H3,(H,25,32).
What are the key properties of 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).