1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

C26H29N5O5S — CID 166799207

IUPAC1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1ccc(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C26H29N5O5S/c1-4-22(32)19-16-28-25(30-24-10-8-18(15-27-24)37(3,34)35)14-21(19)29-20-9-7-17(13-23(20)36-2)26(33)31-11-5-6-12-31/h7-10,13-16H,4-6,11-12H2,1-3H3,(H2,27,28,29,30)
InChIKeyKRTHHTGVMLRGNT-UHFFFAOYSA-N
MW523.62 g/mol
LogP4.20
Rot. Bonds9

About 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 166799207) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID166799207
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1ccc(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C26H29N5O5S/c1-4-22(32)19-16-28-25(30-24-10-8-18(15-27-24)37(3,34)35)14-21(19)29-20-9-7-17(13-23(20)36-2)26(33)31-11-5-6-12-31/h7-10,13-16H,4-6,11-12H2,1-3H3,(H2,27,28,29,30)
InChIKeyKRTHHTGVMLRGNT-UHFFFAOYSA-N
XLogP4.20
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
CID 118352135
4-(4-carbamoyl-2-methoxyanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 121284991
US10450297, Example 49
CID 57584470
US10450297, Example 48
CID 57584759
US10450297, Example 47
CID 57584801
N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 127048450
6-[(5-methoxy-2-pyridinyl)amino]-N-methyl-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155517469
6-[(5-fluoro-2-pyridinyl)amino]-4-[2-methoxy-4-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
CID 155549032
2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)-7-(methylsulfonyl)quinazolin-4(3H)-one
CID 136030609
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58525331
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58525336
1-{2-[2-Methoxy-4-(morpholine-4-carbonyl)-phenylamino]-4-methylamino-pyrimidin-5-yl}-ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 166799207) is 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1ccc(C(=O)N2CCCC2)cc1OC.
What is the InChIKey of 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is KRTHHTGVMLRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-4-22(32)19-16-28-25(30-24-10-8-18(15-27-24)37(3,34)35)14-21(19)29-20-9-7-17(13-23(20)36-2)26(33)31-11-5-6-12-31/h7-10,13-16H,4-6,11-12H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 523.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).