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

C22H17F5N8 — CID 90098876

IUPAC3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
SMILESFc1cnc(Nc2cc(-c3nc(N4CCNCC4)c4c(C(F)(F)F)cncc4n3)ccn2)c(F)c1
InChIInChI=1S/C22H17F5N8/c23-13-8-15(24)20(31-9-13)33-17-7-12(1-2-30-17)19-32-16-11-29-10-14(22(25,26)27)18(16)21(34-19)35-5-3-28-4-6-35/h1-2,7-11,28H,3-6H2,(H,30,31,33)
InChIKeyYTPQDGBZXOISHD-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.93
Rot. Bonds4

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

3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine (PubChem CID 90098876) has the molecular formula C22H17F5N8 and a molecular weight of 488.42 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
PubChem CID90098876
Molecular FormulaC22H17F5N8
Molecular Weight488.42 g/mol
Exact Mass488.15
IUPAC Name3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
SMILESFc1cnc(Nc2cc(-c3nc(N4CCNCC4)c4c(C(F)(F)F)cncc4n3)ccn2)c(F)c1
InChIInChI=1S/C22H17F5N8/c23-13-8-15(24)20(31-9-13)33-17-7-12(1-2-30-17)19-32-16-11-29-10-14(22(25,26)27)18(16)21(34-19)35-5-3-28-4-6-35/h1-2,7-11,28H,3-6H2,(H,30,31,33)
InChIKeyYTPQDGBZXOISHD-UHFFFAOYSA-N
XLogP3.93
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-difluorophenyl)-4-(5-ethenyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine
CID 90099690
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-3-amine
CID 90098752
N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine
CID 90099994
4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine
CID 90099985
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-fluoropyridin-3-amine
CID 90099296
4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
CID 118388247
5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388304
2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
CID 90098535
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluoro-5-methoxyphenyl)pyridin-2-amine
CID 90099605
N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
CID 90100226
N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
CID 118224896

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine (CID 90098876) is 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine is Fc1cnc(Nc2cc(-c3nc(N4CCNCC4)c4c(C(F)(F)F)cncc4n3)ccn2)c(F)c1.
What is the InChIKey of 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The InChIKey is YTPQDGBZXOISHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N8/c23-13-8-15(24)20(31-9-13)33-17-7-12(1-2-30-17)19-32-16-11-29-10-14(22(25,26)27)18(16)21(34-19)35-5-3-28-4-6-35/h1-2,7-11,28H,3-6H2,(H,30,31,33).
What are the key properties of 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine has a molecular weight of 488.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 90098876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).