[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C25H31N7O — CID 67037927

IUPAC[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)n2)n1C1CCC1
InChIInChI=1S/C25H31N7O/c1-17-27-15-23(32(17)20-5-4-6-20)22-11-13-26-25(29-22)28-19-9-7-18(8-10-19)24(33)31-14-12-21(16-31)30(2)3/h7-11,13,15,20-21H,4-6,12,14,16H2,1-3H3,(H,26,28,29)/t21-/m1/s1
InChIKeyCGJZRLZNZMWOTE-OAQYLSRUSA-N
MW445.57 g/mol
LogP3.89
Rot. Bonds6

About [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 67037927) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID67037927
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)n2)n1C1CCC1
InChIInChI=1S/C25H31N7O/c1-17-27-15-23(32(17)20-5-4-6-20)22-11-13-26-25(29-22)28-19-9-7-18(8-10-19)24(33)31-14-12-21(16-31)30(2)3/h7-11,13,15,20-21H,4-6,12,14,16H2,1-3H3,(H,26,28,29)/t21-/m1/s1
InChIKeyCGJZRLZNZMWOTE-OAQYLSRUSA-N
XLogP3.89
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.89
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
[(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
[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67037234
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 67037434
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 67037513
[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-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 68681016
(6S)-7-cyclopentyl-2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 154968930
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 68973256
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(pyridin-2-ylamino)phenyl]methanone
CID 24794840

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 67037927) is [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)n2)n1C1CCC1.
What is the InChIKey of [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is CGJZRLZNZMWOTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N7O/c1-17-27-15-23(32(17)20-5-4-6-20)22-11-13-26-25(29-22)28-19-9-7-18(8-10-19)24(33)31-14-12-21(16-31)30(2)3/h7-11,13,15,20-21H,4-6,12,14,16H2,1-3H3,(H,26,28,29)/t21-/m1/s1.
What are the key properties of [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67037927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).