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

C22H18ClF3N8 — CID 90098831

IUPAC4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
SMILESFC(F)(F)c1ccnc(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c1
InChIInChI=1S/C22H18ClF3N8/c23-15-11-28-12-16-19(15)21(34-7-5-27-6-8-34)33-20(31-16)13-1-3-29-17(9-13)32-18-10-14(2-4-30-18)22(24,25)26/h1-4,9-12,27H,5-8H2,(H,29,30,32)
InChIKeyKEEDFGDFZVWYOA-UHFFFAOYSA-N
MW486.89 g/mol
LogP4.31
Rot. Bonds4

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

4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine (PubChem CID 90098831) has the molecular formula C22H18ClF3N8 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
PubChem CID90098831
Molecular FormulaC22H18ClF3N8
Molecular Weight486.89 g/mol
Exact Mass486.13
IUPAC Name4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
SMILESFC(F)(F)c1ccnc(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c1
InChIInChI=1S/C22H18ClF3N8/c23-15-11-28-12-16-19(15)21(34-7-5-27-6-8-34)33-20(31-16)13-1-3-29-17(9-13)32-18-10-14(2-4-30-18)22(24,25)26/h1-4,9-12,27H,5-8H2,(H,29,30,32)
InChIKeyKEEDFGDFZVWYOA-UHFFFAOYSA-N
XLogP4.31
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine (CID 90098831) is 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine is FC(F)(F)c1ccnc(Nc2cc(-c3nc(N4CCNCC4)c4c(Cl)cncc4n3)ccn2)c1.
What is the InChIKey of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
The InChIKey is KEEDFGDFZVWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8/c23-15-11-28-12-16-19(15)21(34-7-5-27-6-8-34)33-20(31-16)13-1-3-29-17(9-13)32-18-10-14(2-4-30-18)22(24,25)26/h1-4,9-12,27H,5-8H2,(H,29,30,32).
What are the key properties of 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine has a molecular weight of 486.89 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 90098831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).