2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid

C46H47FN12O7 — CID 176629332

IUPAC2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCc3cncc(N4CCCC(C(=O)Nc5ccc(=O)n(CC(=O)O)c5)C4)c3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C46H47FN12O7/c1-48-46(65)35-24-52-39(18-37(35)56-36-10-5-9-34(42(36)66-2)43-53-21-31(47)22-54-43)57-38-13-11-29(20-51-38)44(63)50-15-4-3-7-28-17-33(23-49-19-28)58-16-6-8-30(25-58)45(64)55-32-12-14-40(60)59(26-32)27-41(61)62/h5,9-14,17-24,26,30H,3-4,6-8,15-16,25,27H2,1-2H3,(H,48,65)(H,50,63)(H,55,64)(H,61,62)(H2,51,52,56,57)
InChIKeyHTBFYOKEQPICLC-UHFFFAOYSA-N
MW898.96 g/mol
LogP5.18
Rot. Bonds18

About 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 176629332) has the molecular formula C46H47FN12O7 and a molecular weight of 898.96 g/mol. Its IUPAC name is 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
PubChem CID176629332
Molecular FormulaC46H47FN12O7
Molecular Weight898.96 g/mol
Exact Mass898.37
IUPAC Name2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCc3cncc(N4CCCC(C(=O)Nc5ccc(=O)n(CC(=O)O)c5)C4)c3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C46H47FN12O7/c1-48-46(65)35-24-52-39(18-37(35)56-36-10-5-9-34(42(36)66-2)43-53-21-31(47)22-54-43)57-38-13-11-29(20-51-38)44(63)50-15-4-3-7-28-17-33(23-49-19-28)58-16-6-8-30(25-58)45(64)55-32-12-14-40(60)59(26-32)27-41(61)62/h5,9-14,17-24,26,30H,3-4,6-8,15-16,25,27H2,1-2H3,(H,48,65)(H,50,63)(H,55,64)(H,61,62)(H2,51,52,56,57)
InChIKeyHTBFYOKEQPICLC-UHFFFAOYSA-N
XLogP5.18
TPSA247.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500898.96
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid with MolForge

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Related Compounds

Bms-986202
CID 155981972
6-(cyclopropanecarbonylamino)-4-[3-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028702
6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157028749
6-(cyclopropanecarbonylamino)-4-(5-fluoro-2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157028776
6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide
CID 138756256
4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,7-trimethyl-1,8-naphthyridine-3-carboxamide
CID 10814587
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(2-morpholin-4-ylethylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
CID 155565520
1-[5-Fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one
CID 166798902
1-[6-[[5-[(Dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one
CID 166799111
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604027
US11021475, Example 112
CID 162369525
1-[6-[[4-[2-Methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one
CID 166492577

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 176629332) is 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCc3cncc(N4CCCC(C(=O)Nc5ccc(=O)n(CC(=O)O)c5)C4)c3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is HTBFYOKEQPICLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN12O7/c1-48-46(65)35-24-52-39(18-37(35)56-36-10-5-9-34(42(36)66-2)43-53-21-31(47)22-54-43)57-38-13-11-29(20-51-38)44(63)50-15-4-3-7-28-17-33(23-49-19-28)58-16-6-8-30(25-58)45(64)55-32-12-14-40(60)59(26-32)27-41(61)62/h5,9-14,17-24,26,30H,3-4,6-8,15-16,25,27H2,1-2H3,(H,48,65)(H,50,63)(H,55,64)(H,61,62)(H2,51,52,56,57).
What are the key properties of 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 898.96 g/mol, XLogP of 5.18, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[5-[4-[[6-[[4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carbonyl]amino]butyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 176629332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).