2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide

C53H50F3N11O6S — CID 130425769

IUPAC2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOC[C@H]2CC2Cc3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)nc(N4CCOCC4)c3S2(=O)=O)n1
InChIInChI=1S/C53H50F3N11O6S/c1-30-8-10-35(61-51(69)33-12-13-58-44(21-33)52(3,4)28-57)22-39(30)41-26-42-45(60-29-59-42)48(64-41)67-16-19-73-27-37(67)24-38-25-43-46(74(38,70)71)49(66-14-17-72-18-15-66)65-47(63-43)40-23-36(11-9-31(40)2)62-50(68)32-6-5-7-34(20-32)53(54,55)56/h5-13,20-23,26,29,37-38H,14-19,24-25,27H2,1-4H3,(H,59,60)(H,61,69)(H,62,68)/t37-,38?/m1/s1
InChIKeyBPTJXCRJDYCWRJ-MLPLAHBKSA-N
MW1026.11 g/mol
LogP8.25
Rot. Bonds11

About 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide (PubChem CID 130425769) has the molecular formula C53H50F3N11O6S and a molecular weight of 1026.11 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide
PubChem CID130425769
Molecular FormulaC53H50F3N11O6S
Molecular Weight1026.11 g/mol
Exact Mass1025.36
IUPAC Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOC[C@H]2CC2Cc3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)nc(N4CCOCC4)c3S2(=O)=O)n1
InChIInChI=1S/C53H50F3N11O6S/c1-30-8-10-35(61-51(69)33-12-13-58-44(21-33)52(3,4)28-57)22-39(30)41-26-42-45(60-29-59-42)48(64-41)67-16-19-73-27-37(67)24-38-25-43-46(74(38,70)71)49(66-14-17-72-18-15-66)65-47(63-43)40-23-36(11-9-31(40)2)62-50(68)32-6-5-7-34(20-32)53(54,55)56/h5-13,20-23,26,29,37-38H,14-19,24-25,27H2,1-4H3,(H,59,60)(H,61,69)(H,62,68)/t37-,38?/m1/s1
InChIKeyBPTJXCRJDYCWRJ-MLPLAHBKSA-N
XLogP8.25
TPSA221.31 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.11
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide (CID 130425769) is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOC[C@H]2CC2Cc3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)nc(N4CCOCC4)c3S2(=O)=O)n1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is BPTJXCRJDYCWRJ-MLPLAHBKSA-N. The full InChI is InChI=1S/C53H50F3N11O6S/c1-30-8-10-35(61-51(69)33-12-13-58-44(21-33)52(3,4)28-57)22-39(30)41-26-42-45(60-29-59-42)48(64-41)67-16-19-73-27-37(67)24-38-25-43-46(74(38,70)71)49(66-14-17-72-18-15-66)65-47(63-43)40-23-36(11-9-31(40)2)62-50(68)32-6-5-7-34(20-32)53(54,55)56/h5-13,20-23,26,29,37-38H,14-19,24-25,27H2,1-4H3,(H,59,60)(H,61,69)(H,62,68)/t37-,38?/m1/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 1026.11 g/mol, XLogP of 8.25, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).