4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

C27H29ClF4N6 — CID 142990583

IUPAC4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C27H29ClF4N6/c28-21-16-18(9-10-22(21)29)23-17-24(36-26(35-23)34-19-6-3-1-2-4-7-19)37-12-14-38(15-13-37)25-20(27(30,31)32)8-5-11-33-25/h5,8-11,16-17,19H,1-4,6-7,12-15H2,(H,34,35,36)
InChIKeyFXRILJMQXKOYLF-UHFFFAOYSA-N
MW549.02 g/mol
LogP6.81
Rot. Bonds5

About 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 142990583) has the molecular formula C27H29ClF4N6 and a molecular weight of 549.02 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID142990583
Molecular FormulaC27H29ClF4N6
Molecular Weight549.02 g/mol
Exact Mass548.21
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C27H29ClF4N6/c28-21-16-18(9-10-22(21)29)23-17-24(36-26(35-23)34-19-6-3-1-2-4-7-19)37-12-14-38(15-13-37)25-20(27(30,31)32)8-5-11-33-25/h5,8-11,16-17,19H,1-4,6-7,12-15H2,(H,34,35,36)
InChIKeyFXRILJMQXKOYLF-UHFFFAOYSA-N
XLogP6.81
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
CID 142990991
1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine
CID 142990834
1-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 142990814
4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 142990886
1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 142991038
2-fluoro-5-[2-pyridin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]aniline
CID 89380350
N-cyclohexyl-4-[(2,4-difluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 91246541
4-(4-chlorophenyl)-N-cyclohexyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821955
N-cyclopentyl-4-phenyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112934438
4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 90905937
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 90804679
N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine
CID 89374044

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 142990583) is 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is Fc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(NC3CCCCCC3)n2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is FXRILJMQXKOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N6/c28-21-16-18(9-10-22(21)29)23-17-24(36-26(35-23)34-19-6-3-1-2-4-7-19)37-12-14-38(15-13-37)25-20(27(30,31)32)8-5-11-33-25/h5,8-11,16-17,19H,1-4,6-7,12-15H2,(H,34,35,36).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 549.02 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-cycloheptyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 142990583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).