N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C27H36FN7 — CID 123533437

IUPACN-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(CN4CCCN(C5CCC5)CC4)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C27H36FN7/c1-19(2)35-20(3)29-17-25(35)26-24(28)16-30-27(32-26)31-22-10-8-21(9-11-22)18-33-12-5-13-34(15-14-33)23-6-4-7-23/h8-11,16-17,19,23H,4-7,12-15,18H2,1-3H3,(H,30,31,32)
InChIKeyURPOUNRGPKQSCP-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.17
Rot. Bonds7

About N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 123533437) has the molecular formula C27H36FN7 and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID123533437
Molecular FormulaC27H36FN7
Molecular Weight477.63 g/mol
Exact Mass477.30
IUPAC NameN-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(CN4CCCN(C5CCC5)CC4)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C27H36FN7/c1-19(2)35-20(3)29-17-25(35)26-24(28)16-30-27(32-26)31-22-10-8-21(9-11-22)18-33-12-5-13-34(15-14-33)23-6-4-7-23/h8-11,16-17,19,23H,4-7,12-15,18H2,1-3H3,(H,30,31,32)
InChIKeyURPOUNRGPKQSCP-UHFFFAOYSA-N
XLogP5.17
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 67037200
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 16665251
4-(2,3-dimethylimidazol-4-yl)-5-fluoro-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine;hydrochloride
CID 16665248
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
lithium;2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid;hydride
CID 173083328
5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 68687886
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11396903
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
N-[(1S,3R)-3-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclopentyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 68551136
5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 159560710
N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine
CID 155282066
6-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
CID 68974270

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 123533437) is N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3ccc(CN4CCCN(C5CCC5)CC4)cc3)ncc2F)n1C(C)C.
What is the InChIKey of N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is URPOUNRGPKQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7/c1-19(2)35-20(3)29-17-25(35)26-24(28)16-30-27(32-26)31-22-10-8-21(9-11-22)18-33-12-5-13-34(15-14-33)23-6-4-7-23/h8-11,16-17,19,23H,4-7,12-15,18H2,1-3H3,(H,30,31,32).
What are the key properties of N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 477.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 123533437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).