6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C33H33F3N6OS — CID 90213069

IUPAC6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(NC6CCCNC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C33H33F3N6OS/c1-19(2)42-30-22(17-38-32(41-30)40-24-10-8-23(9-11-24)39-25-5-4-14-37-18-25)15-27(31(42)43)26-12-7-21(16-28(26)33(34,35)36)29-13-6-20(3)44-29/h6-13,15-17,19,25,37,39H,4-5,14,18H2,1-3H3,(H,38,40,41)
InChIKeyVORKVOWZSQQRKC-UHFFFAOYSA-N
MW618.73 g/mol
LogP8.00
Rot. Bonds7

About 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 90213069) has the molecular formula C33H33F3N6OS and a molecular weight of 618.73 g/mol. Its IUPAC name is 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID90213069
Molecular FormulaC33H33F3N6OS
Molecular Weight618.73 g/mol
Exact Mass618.24
IUPAC Name6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(NC6CCCNC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C33H33F3N6OS/c1-19(2)42-30-22(17-38-32(41-30)40-24-10-8-23(9-11-24)39-25-5-4-14-37-18-25)15-27(31(42)43)26-12-7-21(16-28(26)33(34,35)36)29-13-6-20(3)44-29/h6-13,15-17,19,25,37,39H,4-5,14,18H2,1-3H3,(H,38,40,41)
InChIKeyVORKVOWZSQQRKC-UHFFFAOYSA-N
XLogP8.00
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 90213069) is 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(NC6CCCNC6)cc5)nc4n(C(C)C)c3=O)c(C(F)(F)F)c2)s1.
What is the InChIKey of 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VORKVOWZSQQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6OS/c1-19(2)42-30-22(17-38-32(41-30)40-24-10-8-23(9-11-24)39-25-5-4-14-37-18-25)15-27(31(42)43)26-12-7-21(16-28(26)33(34,35)36)29-13-6-20(3)44-29/h6-13,15-17,19,25,37,39H,4-5,14,18H2,1-3H3,(H,38,40,41).
What are the key properties of 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 618.73 g/mol, XLogP of 8.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90213069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).