N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine

C27H31F4N7 — CID 57394238

IUPACN-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESCc1c(F)cccc1Nc1cc(N2CCCCC2)nc(N2CCCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H31F4N7/c1-19-21(28)9-5-10-22(19)33-23-18-24(36-12-3-2-4-13-36)35-26(34-23)38-15-7-14-37(16-17-38)25-20(27(29,30)31)8-6-11-32-25/h5-6,8-11,18H,2-4,7,12-17H2,1H3,(H,33,34,35)
InChIKeyJQZOIEVXGHBFNL-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.79
Rot. Bonds5

About N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine

N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine (PubChem CID 57394238) has the molecular formula C27H31F4N7 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
PubChem CID57394238
Molecular FormulaC27H31F4N7
Molecular Weight529.59 g/mol
Exact Mass529.26
IUPAC NameN-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESCc1c(F)cccc1Nc1cc(N2CCCCC2)nc(N2CCCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H31F4N7/c1-19-21(28)9-5-10-22(19)33-23-18-24(36-12-3-2-4-13-36)35-26(34-23)38-15-7-14-37(16-17-38)25-20(27(29,30)31)8-6-11-32-25/h5-6,8-11,18H,2-4,7,12-17H2,1H3,(H,33,34,35)
InChIKeyJQZOIEVXGHBFNL-UHFFFAOYSA-N
XLogP5.79
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine (CID 57394238) is N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine is Cc1c(F)cccc1Nc1cc(N2CCCCC2)nc(N2CCCN(c3ncccc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
The InChIKey is JQZOIEVXGHBFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N7/c1-19-21(28)9-5-10-22(19)33-23-18-24(36-12-3-2-4-13-36)35-26(34-23)38-15-7-14-37(16-17-38)25-20(27(29,30)31)8-6-11-32-25/h5-6,8-11,18H,2-4,7,12-17H2,1H3,(H,33,34,35).
What are the key properties of N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine has a molecular weight of 529.59 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 57394238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).