(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C36H40N6O — CID 42805350

IUPAC(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(Cc2nc(N3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C36H40N6O/c1-25-12-14-27(15-13-25)24-31-37-33(32-26(2)39-42(34(32)38-31)30-10-7-6-8-11-30)40-20-9-21-41(23-22-40)35(43)28-16-18-29(19-17-28)36(3,4)5/h6-8,10-19H,9,20-24H2,1-5H3
InChIKeyKCKPOJDLWNOLMY-UHFFFAOYSA-N
MW572.76 g/mol
LogP6.67
Rot. Bonds5

About (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42805350) has the molecular formula C36H40N6O and a molecular weight of 572.76 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID42805350
Molecular FormulaC36H40N6O
Molecular Weight572.76 g/mol
Exact Mass572.33
IUPAC Name(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(Cc2nc(N3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C36H40N6O/c1-25-12-14-27(15-13-25)24-31-37-33(32-26(2)39-42(34(32)38-31)30-10-7-6-8-11-30)40-20-9-21-41(23-22-40)35(43)28-16-18-29(19-17-28)36(3,4)5/h6-8,10-19H,9,20-24H2,1-5H3
InChIKeyKCKPOJDLWNOLMY-UHFFFAOYSA-N
XLogP6.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(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-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98368676
2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol
CID 46132794
[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-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
(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
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440
[4-(6-ethyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671448
[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 42671831
N-tert-butyl-4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42673761
[4-[1-(2-chlorophenyl)-6-ethyl-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42671475
[4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673662

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 42805350) is (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1ccc(Cc2nc(N3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KCKPOJDLWNOLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O/c1-25-12-14-27(15-13-25)24-31-37-33(32-26(2)39-42(34(32)38-31)30-10-7-6-8-11-30)40-20-9-21-41(23-22-40)35(43)28-16-18-29(19-17-28)36(3,4)5/h6-8,10-19H,9,20-24H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 572.76 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42805350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).