1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride

C27H35Cl2FN6O — CID 11599224

IUPAC1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1n(C2CCC2)cc(-c2ccnc(NC3CCC(N4CCCC4)CC3)n2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H33FN6O.2ClH/c28-19-6-10-23(11-7-19)34-25(18-33(27(34)35)22-4-3-5-22)24-14-15-29-26(31-24)30-20-8-12-21(13-9-20)32-16-1-2-17-32;;/h6-7,10-11,14-15,18,20-22H,1-5,8-9,12-13,16-17H2,(H,29,30,31);2*1H
InChIKeyLEQJUPICCTZFDZ-UHFFFAOYSA-N
MW549.52 g/mol
LogP5.62
Rot. Bonds6

About 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride

1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride (PubChem CID 11599224) has the molecular formula C27H35Cl2FN6O and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride
PubChem CID11599224
Molecular FormulaC27H35Cl2FN6O
Molecular Weight549.52 g/mol
Exact Mass548.22
IUPAC Name1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1n(C2CCC2)cc(-c2ccnc(NC3CCC(N4CCCC4)CC3)n2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H33FN6O.2ClH/c28-19-6-10-23(11-7-19)34-25(18-33(27(34)35)22-4-3-5-22)24-14-15-29-26(31-24)30-20-8-12-21(13-9-20)32-16-1-2-17-32;;/h6-7,10-11,14-15,18,20-22H,1-5,8-9,12-13,16-17H2,(H,29,30,31);2*1H
InChIKeyLEQJUPICCTZFDZ-UHFFFAOYSA-N
XLogP5.62
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride?
The IUPAC name of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride (CID 11599224) is 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride.
What is the SMILES notation for 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride?
The canonical SMILES for 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride is Cl.Cl.O=c1n(C2CCC2)cc(-c2ccnc(NC3CCC(N4CCCC4)CC3)n2)n1-c1ccc(F)cc1.
What is the InChIKey of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride?
The InChIKey is LEQJUPICCTZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O.2ClH/c28-19-6-10-23(11-7-19)34-25(18-33(27(34)35)22-4-3-5-22)24-14-15-29-26(31-24)30-20-8-12-21(13-9-20)32-16-1-2-17-32;;/h6-7,10-11,14-15,18,20-22H,1-5,8-9,12-13,16-17H2,(H,29,30,31);2*1H.
What are the key properties of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride?
1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride has a molecular weight of 549.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride is sourced from PubChem (CID 11599224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).