tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate

C38H41N7O4S — CID 143213462

IUPACtert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate
SMILESCC1C=C(c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)c3cnc(N4CCN(C(=O)Nc5ccc(-c6ccccc6)cc5)CC4)nc3)c2)SC1
InChIInChI=1S/C38H41N7O4S/c1-25-20-33(50-24-25)28-12-15-31(43-37(48)49-38(2,3)4)32(21-28)42-34(46)29-22-39-35(40-23-29)44-16-18-45(19-17-44)36(47)41-30-13-10-27(11-14-30)26-8-6-5-7-9-26/h5-15,20-23,25H,16-19,24H2,1-4H3,(H,41,47)(H,42,46)(H,43,48)
InChIKeySEAWQNSTYNBZLF-UHFFFAOYSA-N
MW691.86 g/mol
LogP7.82
Rot. Bonds7

About tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate (PubChem CID 143213462) has the molecular formula C38H41N7O4S and a molecular weight of 691.86 g/mol. Its IUPAC name is tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate
PubChem CID143213462
Molecular FormulaC38H41N7O4S
Molecular Weight691.86 g/mol
Exact Mass691.29
IUPAC Nametert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate
SMILESCC1C=C(c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)c3cnc(N4CCN(C(=O)Nc5ccc(-c6ccccc6)cc5)CC4)nc3)c2)SC1
InChIInChI=1S/C38H41N7O4S/c1-25-20-33(50-24-25)28-12-15-31(43-37(48)49-38(2,3)4)32(21-28)42-34(46)29-22-39-35(40-23-29)44-16-18-45(19-17-44)36(47)41-30-13-10-27(11-14-30)26-8-6-5-7-9-26/h5-15,20-23,25H,16-19,24H2,1-4H3,(H,41,47)(H,42,46)(H,43,48)
InChIKeySEAWQNSTYNBZLF-UHFFFAOYSA-N
XLogP7.82
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121405217
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid
CID 66757343
tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
CID 121346319
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
N-phenyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109261157
tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate
CID 68779096
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
CID 159012840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate (CID 143213462) is tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate is CC1C=C(c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)c3cnc(N4CCN(C(=O)Nc5ccc(-c6ccccc6)cc5)CC4)nc3)c2)SC1.
What is the InChIKey of tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate?
The InChIKey is SEAWQNSTYNBZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O4S/c1-25-20-33(50-24-25)28-12-15-31(43-37(48)49-38(2,3)4)32(21-28)42-34(46)29-22-39-35(40-23-29)44-16-18-45(19-17-44)36(47)41-30-13-10-27(11-14-30)26-8-6-5-7-9-26/h5-15,20-23,25H,16-19,24H2,1-4H3,(H,41,47)(H,42,46)(H,43,48).
What are the key properties of tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate has a molecular weight of 691.86 g/mol, XLogP of 7.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 143213462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).