3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine

C28H28F3N7O — CID 66958415

IUPAC3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1-c1c(N)ncc(C(F)(F)F)c1Nc1ccccc1-c1ncccn1
InChIInChI=1S/C28H28F3N7O/c1-37-12-14-38(15-13-37)18-8-9-20(23(16-18)39-2)24-25(21(28(29,30)31)17-35-26(24)32)36-22-7-4-3-6-19(22)27-33-10-5-11-34-27/h3-11,16-17H,12-15H2,1-2H3,(H3,32,35,36)
InChIKeyKBKBMFQZLNLVDQ-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.31
Rot. Bonds6

About 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine

3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 66958415) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID66958415
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1-c1c(N)ncc(C(F)(F)F)c1Nc1ccccc1-c1ncccn1
InChIInChI=1S/C28H28F3N7O/c1-37-12-14-38(15-13-37)18-8-9-20(23(16-18)39-2)24-25(21(28(29,30)31)17-35-26(24)32)36-22-7-4-3-6-19(22)27-33-10-5-11-34-27/h3-11,16-17H,12-15H2,1-2H3,(H3,32,35,36)
InChIKeyKBKBMFQZLNLVDQ-UHFFFAOYSA-N
XLogP5.31
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine (CID 66958415) is 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(N2CCN(C)CC2)ccc1-c1c(N)ncc(C(F)(F)F)c1Nc1ccccc1-c1ncccn1.
What is the InChIKey of 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is KBKBMFQZLNLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-37-12-14-38(15-13-37)18-8-9-20(23(16-18)39-2)24-25(21(28(29,30)31)17-35-26(24)32)36-22-7-4-3-6-19(22)27-33-10-5-11-34-27/h3-11,16-17H,12-15H2,1-2H3,(H3,32,35,36).
What are the key properties of 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 535.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 66958415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).