[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C26H33N7O — CID 67037234

IUPAC[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)n2)n1C1CCCC1
InChIInChI=1S/C26H33N7O/c1-19-28-18-24(33(19)22-6-3-4-7-22)23-12-13-27-26(30-23)29-21-10-8-20(9-11-21)25(34)32-15-5-14-31(2)16-17-32/h8-13,18,22H,3-7,14-17H2,1-2H3,(H,27,29,30)
InChIKeyIQPOFMGTWGWPNF-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.28
Rot. Bonds5

About [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 67037234) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID67037234
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)n2)n1C1CCCC1
InChIInChI=1S/C26H33N7O/c1-19-28-18-24(33(19)22-6-3-4-7-22)23-12-13-27-26(30-23)29-21-10-8-20(9-11-21)25(34)32-15-5-14-31(2)16-17-32/h8-13,18,22H,3-7,14-17H2,1-2H3,(H,27,29,30)
InChIKeyIQPOFMGTWGWPNF-UHFFFAOYSA-N
XLogP4.28
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 16665954
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 67037927
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 68973664
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037350
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 67037243
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037100
[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 154486131
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 67037234) is [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)n2)n1C1CCCC1.
What is the InChIKey of [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IQPOFMGTWGWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-19-28-18-24(33(19)22-6-3-4-7-22)23-12-13-27-26(30-23)29-21-10-8-20(9-11-21)25(34)32-15-5-14-31(2)16-17-32/h8-13,18,22H,3-7,14-17H2,1-2H3,(H,27,29,30).
What are the key properties of [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 459.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 67037234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).