4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine

C24H22F3N7O — CID 86716755

IUPAC4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4ccccc4C(F)(F)F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C24H22F3N7O/c1-35-19-14-29-13-18-21(19)23(34-10-8-28-9-11-34)33-22(32-18)15-6-7-30-20(12-15)31-17-5-3-2-4-16(17)24(25,26)27/h2-7,12-14,28H,8-11H2,1H3,(H,30,31)
InChIKeyUYUIAQDPXOBTRX-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.27
Rot. Bonds5

About 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine

4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 86716755) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine
PubChem CID86716755
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4ccccc4C(F)(F)F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C24H22F3N7O/c1-35-19-14-29-13-18-21(19)23(34-10-8-28-9-11-34)33-22(32-18)15-6-7-30-20(12-15)31-17-5-3-2-4-16(17)24(25,26)27/h2-7,12-14,28H,8-11H2,1H3,(H,30,31)
InChIKeyUYUIAQDPXOBTRX-UHFFFAOYSA-N
XLogP4.27
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine?
The IUPAC name of 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine (CID 86716755) is 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine is COc1cncc2nc(-c3ccnc(Nc4ccccc4C(F)(F)F)c3)nc(N3CCNCC3)c12.
What is the InChIKey of 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine?
The InChIKey is UYUIAQDPXOBTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-35-19-14-29-13-18-21(19)23(34-10-8-28-9-11-34)33-22(32-18)15-6-7-30-20(12-15)31-17-5-3-2-4-16(17)24(25,26)27/h2-7,12-14,28H,8-11H2,1H3,(H,30,31).
What are the key properties of 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine?
4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 481.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 86716755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).