N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide

C28H24F2N6O2S — CID 11948278

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide
SMILESCNCCNc1nc(-c2cc(NC(=O)c3cccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C28H24F2N6O2S/c1-16-8-9-17(33-27(38)22-7-4-14-39-22)15-19(16)24-18-10-11-23(37)36(25-20(29)5-3-6-21(25)30)26(18)35-28(34-24)32-13-12-31-2/h3-11,14-15,31H,12-13H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyLLEBIANOTWCMCV-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.98
Rot. Bonds8

About N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide

N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide (PubChem CID 11948278) has the molecular formula C28H24F2N6O2S and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide
PubChem CID11948278
Molecular FormulaC28H24F2N6O2S
Molecular Weight546.60 g/mol
Exact Mass546.16
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide
SMILESCNCCNc1nc(-c2cc(NC(=O)c3cccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C28H24F2N6O2S/c1-16-8-9-17(33-27(38)22-7-4-14-39-22)15-19(16)24-18-10-11-23(37)36(25-20(29)5-3-6-21(25)30)26(18)35-28(34-24)32-13-12-31-2/h3-11,14-15,31H,12-13H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyLLEBIANOTWCMCV-UHFFFAOYSA-N
XLogP4.98
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide (CID 11948278) is N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide is CNCCNc1nc(-c2cc(NC(=O)c3cccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide?
The InChIKey is LLEBIANOTWCMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2S/c1-16-8-9-17(33-27(38)22-7-4-14-39-22)15-19(16)24-18-10-11-23(37)36(25-20(29)5-3-6-21(25)30)26(18)35-28(34-24)32-13-12-31-2/h3-11,14-15,31H,12-13H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide?
N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11948278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).