N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C66H72N10O4S — CID 143646056

About N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 143646056) has the molecular formula C66H72N10O4S and a molecular weight of 1101.43 g/mol. Its IUPAC name is N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 143646056
• Molecular Formula: C66H72N10O4S
• Molecular Weight: 1101.43 g/mol
• Exact Mass: 1100.55
• IUPAC Name: N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CCC(C)(CCCC(C)(C)NC(=O)c1ccc(Nc2nccc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)n2)cc1)NC(=O)c1ccc(Nc2nccc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)n2)cc1
• InChI: InChI=1S/C66H72N10O4S/c1-10-66(9,76-60(79)45-26-32-49(33-27-45)70-63-67-38-34-54(73-63)50-17-13-19-52(41(50)2)71-58(77)43-22-28-47(29-23-43)64(4,5)6)37-15-36-65(7,8)75-59(78)44-24-30-48(31-25-44)69-62-68-39-35-55(74-62)51-18-14-20-53(42(51)3)72-61(80)57-40-46-16-11-12-21-56(46)81-57/h13-14,17-20,22-35,38-40H,10-12,15-16,21,36-37H2,1-9H3,(H,71,77)(H,72,80)(H,75,78)(H,76,79)(H,67,70,73)(H,68,69,74)
• InChIKey: JCZYWSVFARKZFA-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 192.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1101.43
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 143646056) is N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC(C)(CCCC(C)(C)NC(=O)c1ccc(Nc2nccc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)n2)cc1)NC(=O)c1ccc(Nc2nccc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)n2)cc1.

What is the InChIKey of N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is JCZYWSVFARKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72N10O4S/c1-10-66(9,76-60(79)45-26-32-49(33-27-45)70-63-67-38-34-54(73-63)50-17-13-19-52(41(50)2)71-58(77)43-22-28-47(29-23-43)64(4,5)6)37-15-36-65(7,8)75-59(78)44-24-30-48(31-25-44)69-62-68-39-35-55(74-62)51-18-14-20-53(42(51)3)72-61(80)57-40-46-16-11-12-21-56(46)81-57/h13-14,17-20,22-35,38-40H,10-12,15-16,21,36-37H2,1-9H3,(H,71,77)(H,72,80)(H,75,78)(H,76,79)(H,67,70,73)(H,68,69,74).

What are the key properties of N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 1101.43 g/mol, XLogP of 14.72, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[[6-[[4-[[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]pyrimidin-2-yl]amino]benzoyl]amino]-2,6-dimethyloctan-2-yl]carbamoyl]anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).