4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C63H68N14O6S2 — CID 53320760

IUPAC4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C63H68N14O6S2/c1-39(78)77-51-26-23-46(67-57(80)42-19-17-41(18-20-42)40-13-10-9-11-14-40)32-50(51)63(7,38-62(77,5)6)44-21-24-49(25-22-44)83-37-48-36-76(74-72-48)28-30-82-29-27-75-35-47(71-73-75)33-66-52(79)34-65-45-16-12-15-43(31-45)55-53-54(64)56(58(81)70-61(2,3)4)85-59(53)69-60(68-55)84-8/h9-26,31-32,35-36,65H,27-30,33-34,37-38,64H2,1-8H3,(H,66,79)(H,67,80)(H,70,81)/t63-/m0/s1
InChIKeyVHJQLOSXJQIMCD-VGRRCQLWSA-N
MW1181.46 g/mol
LogP10.16
Rot. Bonds21

About 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53320760) has the molecular formula C63H68N14O6S2 and a molecular weight of 1181.46 g/mol. Its IUPAC name is 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID53320760
Molecular FormulaC63H68N14O6S2
Molecular Weight1181.46 g/mol
Exact Mass1180.49
IUPAC Name4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C63H68N14O6S2/c1-39(78)77-51-26-23-46(67-57(80)42-19-17-41(18-20-42)40-13-10-9-11-14-40)32-50(51)63(7,38-62(77,5)6)44-21-24-49(25-22-44)83-37-48-36-76(74-72-48)28-30-82-29-27-75-35-47(71-73-75)33-66-52(79)34-65-45-16-12-15-43(31-45)55-53-54(64)56(58(81)70-61(2,3)4)85-59(53)69-60(68-55)84-8/h9-26,31-32,35-36,65H,27-30,33-34,37-38,64H2,1-8H3,(H,66,79)(H,67,80)(H,70,81)/t63-/m0/s1
InChIKeyVHJQLOSXJQIMCD-VGRRCQLWSA-N
XLogP10.16
TPSA251.32 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.46
LogP ≤ 510.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 53320760) is 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1.
What is the InChIKey of 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VHJQLOSXJQIMCD-VGRRCQLWSA-N. The full InChI is InChI=1S/C63H68N14O6S2/c1-39(78)77-51-26-23-46(67-57(80)42-19-17-41(18-20-42)40-13-10-9-11-14-40)32-50(51)63(7,38-62(77,5)6)44-21-24-49(25-22-44)83-37-48-36-76(74-72-48)28-30-82-29-27-75-35-47(71-73-75)33-66-52(79)34-65-45-16-12-15-43(31-45)55-53-54(64)56(58(81)70-61(2,3)4)85-59(53)69-60(68-55)84-8/h9-26,31-32,35-36,65H,27-30,33-34,37-38,64H2,1-8H3,(H,66,79)(H,67,80)(H,70,81)/t63-/m0/s1.
What are the key properties of 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1181.46 g/mol, XLogP of 10.16, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53320760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).