2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C31H24F3N9OS — CID 71255951

IUPAC2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1-c1nccs1
InChIInChI=1S/C31H24F3N9OS/c32-31(33,34)25-14-21(5-6-26(25)42-10-7-35-8-11-42)40-29-39-17-19-13-24(28(44)43(27(19)41-29)30-38-9-12-45-30)23-4-2-1-3-22(23)20-15-36-18-37-16-20/h1-6,9,12-18,35H,7-8,10-11H2,(H,39,40,41)
InChIKeyMONSKIAEZPAGMV-UHFFFAOYSA-N
MW627.66 g/mol
LogP5.53
Rot. Bonds6

About 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71255951) has the molecular formula C31H24F3N9OS and a molecular weight of 627.66 g/mol. Its IUPAC name is 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71255951
Molecular FormulaC31H24F3N9OS
Molecular Weight627.66 g/mol
Exact Mass627.18
IUPAC Name2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1-c1nccs1
InChIInChI=1S/C31H24F3N9OS/c32-31(33,34)25-14-21(5-6-26(25)42-10-7-35-8-11-42)40-29-39-17-19-13-24(28(44)43(27(19)41-29)30-38-9-12-45-30)23-4-2-1-3-22(23)20-15-36-18-37-16-20/h1-6,9,12-18,35H,7-8,10-11H2,(H,39,40,41)
InChIKeyMONSKIAEZPAGMV-UHFFFAOYSA-N
XLogP5.53
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71255951) is 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1-c1nccs1.
What is the InChIKey of 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MONSKIAEZPAGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N9OS/c32-31(33,34)25-14-21(5-6-26(25)42-10-7-35-8-11-42)40-29-39-17-19-13-24(28(44)43(27(19)41-29)30-38-9-12-45-30)23-4-2-1-3-22(23)20-15-36-18-37-16-20/h1-6,9,12-18,35H,7-8,10-11H2,(H,39,40,41).
What are the key properties of 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 627.66 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71255951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).