N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C70H78ClF3N14O10S — CID 160918032

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 160918032) has the molecular formula C70H78ClF3N14O10S and a molecular weight of 1400.00 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 160918032
• Molecular Formula: C70H78ClF3N14O10S
• Molecular Weight: 1400.00 g/mol
• Exact Mass: 1398.54
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCNC(=O)C3C[C@@H]4C[C@H]3C3C=NN=C(c5cccc(C(=O)CCCOCCOCCNC(=O)c6cccc(-c7cc(Nc8ccc(OC(F)(F)F)cc8)ncn7)c6)c5)C34)CC2)n1
• InChI: InChI=1S/C70H78ClF3N14O10S/c1-44-7-3-12-56(71)64(44)85-68(92)59-42-77-69(99-59)84-61-40-62(82-45(2)81-61)88-22-20-87(21-23-88)24-28-96-32-34-97-33-31-95-27-19-76-67(91)54-38-50-37-53(54)55-41-80-86-65(63(50)55)48-10-5-9-47(36-48)58(89)13-6-25-93-29-30-94-26-18-75-66(90)49-11-4-8-46(35-49)57-39-60(79-43-78-57)83-51-14-16-52(17-15-51)98-70(72,73)74/h3-5,7-12,14-17,35-36,39-43,50,53-55,63H,6,13,18-34,37-38H2,1-2H3,(H,75,90)(H,76,91)(H,85,92)(H,78,79,83)(H,77,81,82,84)/t50-,53+,54?,55?,63?/m0/s1
• InChIKey: PWRZPTPSJZADOO-VWSMYHABSA-N
• XLogP: 10.39
• TPSA: 279.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.00
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 160918032) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCNC(=O)C3C[C@@H]4C[C@H]3C3C=NN=C(c5cccc(C(=O)CCCOCCOCCNC(=O)c6cccc(-c7cc(Nc8ccc(OC(F)(F)F)cc8)ncn7)c6)c5)C34)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is PWRZPTPSJZADOO-VWSMYHABSA-N. The full InChI is InChI=1S/C70H78ClF3N14O10S/c1-44-7-3-12-56(71)64(44)85-68(92)59-42-77-69(99-59)84-61-40-62(82-45(2)81-61)88-22-20-87(21-23-88)24-28-96-32-34-97-33-31-95-27-19-76-67(91)54-38-50-37-53(54)55-41-80-86-65(63(50)55)48-10-5-9-47(36-48)58(89)13-6-25-93-29-30-94-26-18-75-66(90)49-11-4-8-46(35-49)57-39-60(79-43-78-57)83-51-14-16-52(17-15-51)98-70(72,73)74/h3-5,7-12,14-17,35-36,39-43,50,53-55,63H,6,13,18-34,37-38H2,1-2H3,(H,75,90)(H,76,91)(H,85,92)(H,78,79,83)(H,77,81,82,84)/t50-,53+,54?,55?,63?/m0/s1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1400.00 g/mol, XLogP of 10.39, 35 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 160918032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).