(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C26H20FN5O4 — CID 136876339

IUPAC(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1
InChIInChI=1S/C26H20FN5O4/c27-15-6-8-17(9-7-15)29-26-31-23-22(25(35)32-26)20(14-21(33)30-23)24(34)28-16-10-12-19(13-11-16)36-18-4-2-1-3-5-18/h1-13,20H,14H2,(H,28,34)(H3,29,30,31,32,33,35)/t20-/m0/s1
InChIKeyDCCULPQJVIGTRM-FQEVSTJZSA-N
MW485.48 g/mol
LogP4.51
Rot. Bonds6

About (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876339) has the molecular formula C26H20FN5O4 and a molecular weight of 485.48 g/mol. Its IUPAC name is (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876339
Molecular FormulaC26H20FN5O4
Molecular Weight485.48 g/mol
Exact Mass485.15
IUPAC Name(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1
InChIInChI=1S/C26H20FN5O4/c27-15-6-8-17(9-7-15)29-26-31-23-22(25(35)32-26)20(14-21(33)30-23)24(34)28-16-10-12-19(13-11-16)36-18-4-2-1-3-5-18/h1-13,20H,14H2,(H,28,34)(H3,29,30,31,32,33,35)/t20-/m0/s1
InChIKeyDCCULPQJVIGTRM-FQEVSTJZSA-N
XLogP4.51
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629395
(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876315
(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876359
(5S)-2-anilino-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875885
(5R)-N-(2,5-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876389
(5R)-4,7-dioxo-N-phenyl-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876604
(5R)-N-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876412
(5S)-N-(2-ethoxyphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876427
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876339) is (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1.
What is the InChIKey of (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DCCULPQJVIGTRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20FN5O4/c27-15-6-8-17(9-7-15)29-26-31-23-22(25(35)32-26)20(14-21(33)30-23)24(34)28-16-10-12-19(13-11-16)36-18-4-2-1-3-5-18/h1-13,20H,14H2,(H,28,34)(H3,29,30,31,32,33,35)/t20-/m0/s1.
What are the key properties of (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).