[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

C27H35N7O — CID 154486131

IUPAC[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](N(C)C5CCC5)C4)cc3)n2)n1C(C)C
InChIInChI=1S/C27H35N7O/c1-18(2)34-19(3)29-16-25(34)24-12-14-28-27(31-24)30-21-10-8-20(9-11-21)26(35)33-15-13-23(17-33)32(4)22-6-5-7-22/h8-12,14,16,18,22-23H,5-7,13,15,17H2,1-4H3,(H,28,30,31)/t23-/m0/s1
InChIKeyZANDBFPMAWNUEM-QHCPKHFHSA-N
MW473.63 g/mol
LogP4.67
Rot. Bonds7

About [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 154486131) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID154486131
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](N(C)C5CCC5)C4)cc3)n2)n1C(C)C
InChIInChI=1S/C27H35N7O/c1-18(2)34-19(3)29-16-25(34)24-12-14-28-27(31-24)30-21-10-8-20(9-11-21)26(35)33-15-13-23(17-33)32(4)22-6-5-7-22/h8-12,14,16,18,22-23H,5-7,13,15,17H2,1-4H3,(H,28,30,31)/t23-/m0/s1
InChIKeyZANDBFPMAWNUEM-QHCPKHFHSA-N
XLogP4.67
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 67037927
[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
N-cyclopropyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563066
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
[(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
N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 69078926
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [(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) is [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](N(C)C5CCC5)C4)cc3)n2)n1C(C)C.
What is the InChIKey of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is ZANDBFPMAWNUEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N7O/c1-18(2)34-19(3)29-16-25(34)24-12-14-28-27(31-24)30-21-10-8-20(9-11-21)26(35)33-15-13-23(17-33)32(4)22-6-5-7-22/h8-12,14,16,18,22-23H,5-7,13,15,17H2,1-4H3,(H,28,30,31)/t23-/m0/s1.
What are the key properties of [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 473.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 154486131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).