tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate

C33H31N7O4S — CID 42625893

IUPACtert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C33H31N7O4S/c1-20-11-12-22(18-26(20)39-31-35-17-15-23(38-31)21-8-7-16-34-19-21)36-29(41)27-13-14-28(45-27)30(42)37-24-9-5-6-10-25(24)40-32(43)44-33(2,3)4/h5-19H,1-4H3,(H,36,41)(H,37,42)(H,40,43)(H,35,38,39)
InChIKeyMVOLYPUGWHWLGJ-UHFFFAOYSA-N
MW621.72 g/mol
LogP7.50
Rot. Bonds8

About tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate (PubChem CID 42625893) has the molecular formula C33H31N7O4S and a molecular weight of 621.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
PubChem CID42625893
Molecular FormulaC33H31N7O4S
Molecular Weight621.72 g/mol
Exact Mass621.22
IUPAC Nametert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C33H31N7O4S/c1-20-11-12-22(18-26(20)39-31-35-17-15-23(38-31)21-8-7-16-34-19-21)36-29(41)27-13-14-28(45-27)30(42)37-24-9-5-6-10-25(24)40-32(43)44-33(2,3)4/h5-19H,1-4H3,(H,36,41)(H,37,42)(H,40,43)(H,35,38,39)
InChIKeyMVOLYPUGWHWLGJ-UHFFFAOYSA-N
XLogP7.50
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate (CID 42625893) is tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)s2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is MVOLYPUGWHWLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O4S/c1-20-11-12-22(18-26(20)39-31-35-17-15-23(38-31)21-8-7-16-34-19-21)36-29(41)27-13-14-28(45-27)30(42)37-24-9-5-6-10-25(24)40-32(43)44-33(2,3)4/h5-19H,1-4H3,(H,36,41)(H,37,42)(H,40,43)(H,35,38,39).
What are the key properties of tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 621.72 g/mol, XLogP of 7.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 42625893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).