6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine

C29H31F4N9 — CID 89442794

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(N3CCNCC3)nc2)CC1
InChIInChI=1S/C29H31F4N9/c1-40-16-23(19-2-4-22(30)21(14-19)29(31,32)33)39-27(40)18-6-10-42(11-7-18)28-25(26(34)37-17-38-28)20-3-5-24(36-15-20)41-12-8-35-9-13-41/h2-5,14-18,35H,6-13H2,1H3,(H2,34,37,38)
InChIKeyKCUCFAFMASLRNB-UHFFFAOYSA-N
MW581.62 g/mol
LogP4.47
Rot. Bonds5

About 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 89442794) has the molecular formula C29H31F4N9 and a molecular weight of 581.62 g/mol. Its IUPAC name is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
PubChem CID89442794
Molecular FormulaC29H31F4N9
Molecular Weight581.62 g/mol
Exact Mass581.26
IUPAC Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(N3CCNCC3)nc2)CC1
InChIInChI=1S/C29H31F4N9/c1-40-16-23(19-2-4-22(30)21(14-19)29(31,32)33)39-27(40)18-6-10-42(11-7-18)28-25(26(34)37-17-38-28)20-3-5-24(36-15-20)41-12-8-35-9-13-41/h2-5,14-18,35H,6-13H2,1H3,(H2,34,37,38)
InChIKeyKCUCFAFMASLRNB-UHFFFAOYSA-N
XLogP4.47
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine (CID 89442794) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(N3CCNCC3)nc2)CC1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is KCUCFAFMASLRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N9/c1-40-16-23(19-2-4-22(30)21(14-19)29(31,32)33)39-27(40)18-6-10-42(11-7-18)28-25(26(34)37-17-38-28)20-3-5-24(36-15-20)41-12-8-35-9-13-41/h2-5,14-18,35H,6-13H2,1H3,(H2,34,37,38).
What are the key properties of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 581.62 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 89442794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).