N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide

C24H33N7O — CID 42674155

IUPACN-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCC(C)c1nc(N2CCCN(C(=O)NC(C)(C)C)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C24H33N7O/c1-17(2)20-26-21(19-16-25-31(22(19)27-20)18-10-7-6-8-11-18)29-12-9-13-30(15-14-29)23(32)28-24(3,4)5/h6-8,10-11,16-17H,9,12-15H2,1-5H3,(H,28,32)
InChIKeyCRPYYZKCZOQDMS-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.96
Rot. Bonds3

About N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 42674155) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID42674155
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC NameN-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCC(C)c1nc(N2CCCN(C(=O)NC(C)(C)C)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C24H33N7O/c1-17(2)20-26-21(19-16-25-31(22(19)27-20)18-10-7-6-8-11-18)29-12-9-13-30(15-14-29)23(32)28-24(3,4)5/h6-8,10-11,16-17H,9,12-15H2,1-5H3,(H,28,32)
InChIKeyCRPYYZKCZOQDMS-UHFFFAOYSA-N
XLogP3.96
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
CID 42674051
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140982
1-phenyl-4-piperazin-1-yl-6-propan-2-ylpyrazolo[5,4-d]pyrimidine
CID 42671771
2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675626
[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 42673993
(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98624541

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide (CID 42674155) is N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide is CC(C)c1nc(N2CCCN(C(=O)NC(C)(C)C)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is CRPYYZKCZOQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-17(2)20-26-21(19-16-25-31(22(19)27-20)18-10-7-6-8-11-18)29-12-9-13-30(15-14-29)23(32)28-24(3,4)5/h6-8,10-11,16-17H,9,12-15H2,1-5H3,(H,28,32).
What are the key properties of N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 435.58 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42674155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).