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

C34H34F2N8OS — CID 89113861

IUPAC6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-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)c2)C1
InChIInChI=1S/C34H34F2N8OS/c1-21(2)43-13-9-23(20-43)22-3-8-27(28(17-22)30(35)36)29-18-24-19-39-33(41-31(24)44(32(29)45)34-38-12-16-46-34)40-25-4-6-26(7-5-25)42-14-10-37-11-15-42/h3-8,12,16-19,23,30,37H,1,9-11,13-15,20H2,2H3,(H,39,40,41)
InChIKeyZWUWUXOALZSYIO-UHFFFAOYSA-N
MW640.76 g/mol
LogP6.32
Rot. Bonds8

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

6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89113861) has the molecular formula C34H34F2N8OS and a molecular weight of 640.76 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID89113861
Molecular FormulaC34H34F2N8OS
Molecular Weight640.76 g/mol
Exact Mass640.25
IUPAC Name6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-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)c2)C1
InChIInChI=1S/C34H34F2N8OS/c1-21(2)43-13-9-23(20-43)22-3-8-27(28(17-22)30(35)36)29-18-24-19-39-33(41-31(24)44(32(29)45)34-38-12-16-46-34)40-25-4-6-26(7-5-25)42-14-10-37-11-15-42/h3-8,12,16-19,23,30,37H,1,9-11,13-15,20H2,2H3,(H,39,40,41)
InChIKeyZWUWUXOALZSYIO-UHFFFAOYSA-N
XLogP6.32
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 56.32
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 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 89113861) is 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-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)c2)C1.
What is the InChIKey of 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZWUWUXOALZSYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N8OS/c1-21(2)43-13-9-23(20-43)22-3-8-27(28(17-22)30(35)36)29-18-24-19-39-33(41-31(24)44(32(29)45)34-38-12-16-46-34)40-25-4-6-26(7-5-25)42-14-10-37-11-15-42/h3-8,12,16-19,23,30,37H,1,9-11,13-15,20H2,2H3,(H,39,40,41).
What are the key properties of 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 640.76 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89113861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).