4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C24H33N7O — CID 42679783

IUPAC4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCc1nc(N2CCCN(C(=O)NC(C)C)CC2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C24H33N7O/c1-6-20-26-22(29-12-9-13-30(15-14-29)24(32)25-16(2)3)21-18(5)28-31(23(21)27-20)19-11-8-7-10-17(19)4/h7-8,10-11,16H,6,9,12-15H2,1-5H3,(H,25,32)
InChIKeyQGYALYFZGPCIRM-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.62
Rot. Bonds4

About 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 42679783) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID42679783
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCc1nc(N2CCCN(C(=O)NC(C)C)CC2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C24H33N7O/c1-6-20-26-22(29-12-9-13-30(15-14-29)24(32)25-16(2)3)21-18(5)28-31(23(21)27-20)19-11-8-7-10-17(19)4/h7-8,10-11,16H,6,9,12-15H2,1-5H3,(H,25,32)
InChIKeyQGYALYFZGPCIRM-UHFFFAOYSA-N
XLogP3.62
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-ethyl-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671471
[4-[1-(2-chlorophenyl)-6-ethyl-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42671475
[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 42679094
4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide
CID 42671611
(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93126060
1-[4-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510
[4-(6-ethyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671448
[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42679075
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440
cyclopropyl-[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671439
(2S)-1-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98368682
(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
CID 98416459

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 42679783) is 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is CCc1nc(N2CCCN(C(=O)NC(C)C)CC2)c2c(C)nn(-c3ccccc3C)c2n1.
What is the InChIKey of 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is QGYALYFZGPCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-6-20-26-22(29-12-9-13-30(15-14-29)24(32)25-16(2)3)21-18(5)28-31(23(21)27-20)19-11-8-7-10-17(19)4/h7-8,10-11,16H,6,9,12-15H2,1-5H3,(H,25,32).
What are the key properties of 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 435.58 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).