2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

C50H46N10O4 — CID 123416923

IUPAC2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Nc3ccccc3)nc2Nc2cccc(NC(=O)C=CCc3cnc(Nc4ccccc4)nc3Nc3cccc(C(=O)C=C(C)C)c3)c2)cc1
InChIInChI=1S/C50H46N10O4/c1-33(2)27-44(61)35-13-10-19-39(28-35)55-46-36(31-52-49(59-46)57-37-15-6-4-7-16-37)14-11-22-45(62)54-40-20-12-21-41(29-40)56-47-43(32-53-50(60-47)58-38-17-8-5-9-18-38)48(63)51-30-34-23-25-42(64-3)26-24-34/h4-13,15-29,31-32H,14,30H2,1-3H3,(H,51,63)(H,54,62)(H2,52,55,57,59)(H2,53,56,58,60)
InChIKeyMFCCXYDQWOXOIJ-UHFFFAOYSA-N
MW850.98 g/mol
LogP10.07
Rot. Bonds18

About 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 123416923) has the molecular formula C50H46N10O4 and a molecular weight of 850.98 g/mol. Its IUPAC name is 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID123416923
Molecular FormulaC50H46N10O4
Molecular Weight850.98 g/mol
Exact Mass850.37
IUPAC Name2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Nc3ccccc3)nc2Nc2cccc(NC(=O)C=CCc3cnc(Nc4ccccc4)nc3Nc3cccc(C(=O)C=C(C)C)c3)c2)cc1
InChIInChI=1S/C50H46N10O4/c1-33(2)27-44(61)35-13-10-19-39(28-35)55-46-36(31-52-49(59-46)57-37-15-6-4-7-16-37)14-11-22-45(62)54-40-20-12-21-41(29-40)56-47-43(32-53-50(60-47)58-38-17-8-5-9-18-38)48(63)51-30-34-23-25-42(64-3)26-24-34/h4-13,15-29,31-32H,14,30H2,1-3H3,(H,51,63)(H,54,62)(H2,52,55,57,59)(H2,53,56,58,60)
InChIKeyMFCCXYDQWOXOIJ-UHFFFAOYSA-N
XLogP10.07
TPSA184.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039836
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 89434811
N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160932831
N-[[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926513
4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane
CID 163281053
N-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959741
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 123416923) is 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cnc(Nc3ccccc3)nc2Nc2cccc(NC(=O)C=CCc3cnc(Nc4ccccc4)nc3Nc3cccc(C(=O)C=C(C)C)c3)c2)cc1.
What is the InChIKey of 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is MFCCXYDQWOXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N10O4/c1-33(2)27-44(61)35-13-10-19-39(28-35)55-46-36(31-52-49(59-46)57-37-15-6-4-7-16-37)14-11-22-45(62)54-40-20-12-21-41(29-40)56-47-43(32-53-50(60-47)58-38-17-8-5-9-18-38)48(63)51-30-34-23-25-42(64-3)26-24-34/h4-13,15-29,31-32H,14,30H2,1-3H3,(H,51,63)(H,54,62)(H2,52,55,57,59)(H2,53,56,58,60).
What are the key properties of 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 850.98 g/mol, XLogP of 10.07, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 123416923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).