8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C39H39FN6OS — CID 70934063

IUPAC8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(F)c5)nc4n(Cc4ccccc4C(C)(C)C)c3=O)cc2)s1
InChIInChI=1S/C39H39FN6OS/c1-25-9-16-35(48-25)27-12-10-26(11-13-27)31-21-29-23-42-38(43-30-14-15-34(33(40)22-30)45-19-17-41-18-20-45)44-36(29)46(37(31)47)24-28-7-5-6-8-32(28)39(2,3)4/h5-16,21-23,41H,17-20,24H2,1-4H3,(H,42,43,44)
InChIKeyWCXICKSQSKXICK-UHFFFAOYSA-N
MW658.85 g/mol
LogP8.13
Rot. Bonds7

About 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934063) has the molecular formula C39H39FN6OS and a molecular weight of 658.85 g/mol. Its IUPAC name is 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934063
Molecular FormulaC39H39FN6OS
Molecular Weight658.85 g/mol
Exact Mass658.29
IUPAC Name8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(F)c5)nc4n(Cc4ccccc4C(C)(C)C)c3=O)cc2)s1
InChIInChI=1S/C39H39FN6OS/c1-25-9-16-35(48-25)27-12-10-26(11-13-27)31-21-29-23-42-38(43-30-14-15-34(33(40)22-30)45-19-17-41-18-20-45)44-36(29)46(37(31)47)24-28-7-5-6-8-32(28)39(2,3)4/h5-16,21-23,41H,17-20,24H2,1-4H3,(H,42,43,44)
InChIKeyWCXICKSQSKXICK-UHFFFAOYSA-N
XLogP8.13
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934063) is 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(F)c5)nc4n(Cc4ccccc4C(C)(C)C)c3=O)cc2)s1.
What is the InChIKey of 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WCXICKSQSKXICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6OS/c1-25-9-16-35(48-25)27-12-10-26(11-13-27)31-21-29-23-42-38(43-30-14-15-34(33(40)22-30)45-19-17-41-18-20-45)44-36(29)46(37(31)47)24-28-7-5-6-8-32(28)39(2,3)4/h5-16,21-23,41H,17-20,24H2,1-4H3,(H,42,43,44).
What are the key properties of 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 658.85 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).