6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine

C27H35FN6 — CID 71516788

IUPAC6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine
SMILESCc1cc(-c2cn(CC3CNC3)c(C3CCC(c4ncnc(N)c4C(C)C)CC3)n2)ccc1F
InChIInChI=1S/C27H35FN6/c1-16(2)24-25(31-15-32-26(24)29)19-4-6-20(7-5-19)27-33-23(14-34(27)13-18-11-30-12-18)21-8-9-22(28)17(3)10-21/h8-10,14-16,18-20,30H,4-7,11-13H2,1-3H3,(H2,29,31,32)
InChIKeyBZOAWHFCLQZEIR-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.15
Rot. Bonds6

About 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine

6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine (PubChem CID 71516788) has the molecular formula C27H35FN6 and a molecular weight of 462.62 g/mol. Its IUPAC name is 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine
PubChem CID71516788
Molecular FormulaC27H35FN6
Molecular Weight462.62 g/mol
Exact Mass462.29
IUPAC Name6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine
SMILESCc1cc(-c2cn(CC3CNC3)c(C3CCC(c4ncnc(N)c4C(C)C)CC3)n2)ccc1F
InChIInChI=1S/C27H35FN6/c1-16(2)24-25(31-15-32-26(24)29)19-4-6-20(7-5-19)27-33-23(14-34(27)13-18-11-30-12-18)21-8-9-22(28)17(3)10-21/h8-10,14-16,18-20,30H,4-7,11-13H2,1-3H3,(H2,29,31,32)
InChIKeyBZOAWHFCLQZEIR-UHFFFAOYSA-N
XLogP5.15
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine
CID 90424644
1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazole
CID 141442784
2-[4-(4-fluoro-3-methylphenyl)-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-1-yl]ethanol
CID 118662239
4-amino-6-[4-[1-[2-(diethylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 89450289
4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 71516739
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 130255252
6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-yloxypyrimidin-4-amine
CID 71516690
5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 71516764
4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
CID 86267782
6-cyclopropyl-5-(4-fluoro-3-methylphenyl)-N-methylpyrimidin-4-amine
CID 177181270
5-cyclobutyl-6-[4-[4-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 89450384
4-amino-6-[4-[4-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-ol
CID 144555011

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine (CID 71516788) is 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine is Cc1cc(-c2cn(CC3CNC3)c(C3CCC(c4ncnc(N)c4C(C)C)CC3)n2)ccc1F.
What is the InChIKey of 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is BZOAWHFCLQZEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6/c1-16(2)24-25(31-15-32-26(24)29)19-4-6-20(7-5-19)27-33-23(14-34(27)13-18-11-30-12-18)21-8-9-22(28)17(3)10-21/h8-10,14-16,18-20,30H,4-7,11-13H2,1-3H3,(H2,29,31,32).
What are the key properties of 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine?
6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 462.62 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]cyclohexyl]-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 71516788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).