[4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate

C30H30FN5O3 — CID 118160764

IUPAC[4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
SMILESCc1cc(Nc2ncc(F)c(C3CC3)n2)cc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C30H30FN5O3/c1-19-13-22(34-29-32-16-25(31)27(35-29)20-7-8-20)15-23(14-19)36-17-26(33-18-36)30(38)11-9-24(10-12-30)39-28(37)21-5-3-2-4-6-21/h2-6,13-18,20,24,38H,7-12H2,1H3,(H,32,34,35)
InChIKeyPCZZZNDNELVFLE-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.72
Rot. Bonds7

About [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate

[4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (PubChem CID 118160764) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
PubChem CID118160764
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name[4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
SMILESCc1cc(Nc2ncc(F)c(C3CC3)n2)cc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C30H30FN5O3/c1-19-13-22(34-29-32-16-25(31)27(35-29)20-7-8-20)15-23(14-19)36-17-26(33-18-36)30(38)11-9-24(10-12-30)39-28(37)21-5-3-2-4-6-21/h2-6,13-18,20,24,38H,7-12H2,1H3,(H,32,34,35)
InChIKeyPCZZZNDNELVFLE-UHFFFAOYSA-N
XLogP5.72
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The IUPAC name of [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (CID 118160764) is [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.
What is the SMILES notation for [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The canonical SMILES for [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is Cc1cc(Nc2ncc(F)c(C3CC3)n2)cc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1.
What is the InChIKey of [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The InChIKey is PCZZZNDNELVFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-19-13-22(34-29-32-16-25(31)27(35-29)20-7-8-20)15-23(14-19)36-17-26(33-18-36)30(38)11-9-24(10-12-30)39-28(37)21-5-3-2-4-6-21/h2-6,13-18,20,24,38H,7-12H2,1H3,(H,32,34,35).
What are the key properties of [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
[4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate has a molecular weight of 527.60 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is sourced from PubChem (CID 118160764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).