2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C34H33F3N8OS — CID 89403228

IUPAC2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(C)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C34H33F3N8OS/c1-21(2)44-13-9-23(20-44)22-3-8-27(29(18-22)34(35,36)37)28-17-24-19-40-32(42-30(24)45(31(28)46)33-39-12-16-47-33)41-25-4-6-26(7-5-25)43-14-10-38-11-15-43/h3-8,12,16-19,23,38H,1,9-11,13-15,20H2,2H3,(H,40,41,42)
InChIKeyAHZUCWQCHLMFCN-UHFFFAOYSA-N
MW658.75 g/mol
LogP6.40
Rot. Bonds7

About 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89403228) has the molecular formula C34H33F3N8OS and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID89403228
Molecular FormulaC34H33F3N8OS
Molecular Weight658.75 g/mol
Exact Mass658.25
IUPAC Name2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(C)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C34H33F3N8OS/c1-21(2)44-13-9-23(20-44)22-3-8-27(29(18-22)34(35,36)37)28-17-24-19-40-32(42-30(24)45(31(28)46)33-39-12-16-47-33)41-25-4-6-26(7-5-25)43-14-10-38-11-15-43/h3-8,12,16-19,23,38H,1,9-11,13-15,20H2,2H3,(H,40,41,42)
InChIKeyAHZUCWQCHLMFCN-UHFFFAOYSA-N
XLogP6.40
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 89403228) is 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is C=C(C)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AHZUCWQCHLMFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8OS/c1-21(2)44-13-9-23(20-44)22-3-8-27(29(18-22)34(35,36)37)28-17-24-19-40-32(42-30(24)45(31(28)46)33-39-12-16-47-33)41-25-4-6-26(7-5-25)43-14-10-38-11-15-43/h3-8,12,16-19,23,38H,1,9-11,13-15,20H2,2H3,(H,40,41,42).
What are the key properties of 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 658.75 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylanilino)-6-[4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89403228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).