2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide

C26H21FN8O5S — CID 59145763

IUPAC2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide
SMILESCN(c1ccccc1Nc1nc(Nc2cc(N3C(=O)c4ccncc4C3=O)ccc2F)ncc1C(N)=O)S(C)(=O)=O
InChIInChI=1S/C26H21FN8O5S/c1-34(41(2,39)40)21-6-4-3-5-19(21)31-23-17(22(28)36)13-30-26(33-23)32-20-11-14(7-8-18(20)27)35-24(37)15-9-10-29-12-16(15)25(35)38/h3-13H,1-2H3,(H2,28,36)(H2,30,31,32,33)
InChIKeyVVJNFMQWHORIOV-UHFFFAOYSA-N
MW576.57 g/mol
LogP2.79
Rot. Bonds8

About 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide

2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide (PubChem CID 59145763) has the molecular formula C26H21FN8O5S and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide
PubChem CID59145763
Molecular FormulaC26H21FN8O5S
Molecular Weight576.57 g/mol
Exact Mass576.13
IUPAC Name2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide
SMILESCN(c1ccccc1Nc1nc(Nc2cc(N3C(=O)c4ccncc4C3=O)ccc2F)ncc1C(N)=O)S(C)(=O)=O
InChIInChI=1S/C26H21FN8O5S/c1-34(41(2,39)40)21-6-4-3-5-19(21)31-23-17(22(28)36)13-30-26(33-23)32-20-11-14(7-8-18(20)27)35-24(37)15-9-10-29-12-16(15)25(35)38/h3-13H,1-2H3,(H2,28,36)(H2,30,31,32,33)
InChIKeyVVJNFMQWHORIOV-UHFFFAOYSA-N
XLogP2.79
TPSA180.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533950
2-(2-fluoro-5-phenylanilino)-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145747
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533885
2-[(6-fluoro-1-oxo-2,3-dihydroinden-5-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145733
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid
CID 168954017
2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 59145731
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168953991
N-methyl-N-[2-[[3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]methanesulfonamide
CID 175909578
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 162754294
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid
CID 140546195

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide (CID 59145763) is 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide is CN(c1ccccc1Nc1nc(Nc2cc(N3C(=O)c4ccncc4C3=O)ccc2F)ncc1C(N)=O)S(C)(=O)=O.
What is the InChIKey of 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide?
The InChIKey is VVJNFMQWHORIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8O5S/c1-34(41(2,39)40)21-6-4-3-5-19(21)31-23-17(22(28)36)13-30-26(33-23)32-20-11-14(7-8-18(20)27)35-24(37)15-9-10-29-12-16(15)25(35)38/h3-13H,1-2H3,(H2,28,36)(H2,30,31,32,33).
What are the key properties of 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide?
2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide has a molecular weight of 576.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59145763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).