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

C35H33N7O4 — CID 42625813

IUPACtert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C(=O)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C35H33N7O4/c1-35(2,3)46-34(45)41-30-13-6-5-12-29(30)39-31(43)23-14-16-24(17-15-23)32(44)42(4)27-11-7-10-26(21-27)38-33-37-20-18-28(40-33)25-9-8-19-36-22-25/h5-22H,1-4H3,(H,39,43)(H,41,45)(H,37,38,40)
InChIKeyRBLAFKBEOSARGV-UHFFFAOYSA-N
MW615.69 g/mol
LogP7.16
Rot. Bonds8

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

tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate (PubChem CID 42625813) has the molecular formula C35H33N7O4 and a molecular weight of 615.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
PubChem CID42625813
Molecular FormulaC35H33N7O4
Molecular Weight615.69 g/mol
Exact Mass615.26
IUPAC Nametert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C(=O)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C35H33N7O4/c1-35(2,3)46-34(45)41-30-13-6-5-12-29(30)39-31(43)23-14-16-24(17-15-23)32(44)42(4)27-11-7-10-26(21-27)38-33-37-20-18-28(40-33)25-9-8-19-36-22-25/h5-22H,1-4H3,(H,39,43)(H,41,45)(H,37,38,40)
InChIKeyRBLAFKBEOSARGV-UHFFFAOYSA-N
XLogP7.16
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate (CID 42625813) is tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate is CN(C(=O)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is RBLAFKBEOSARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O4/c1-35(2,3)46-34(45)41-30-13-6-5-12-29(30)39-31(43)23-14-16-24(17-15-23)32(44)42(4)27-11-7-10-26(21-27)38-33-37-20-18-28(40-33)25-9-8-19-36-22-25/h5-22H,1-4H3,(H,39,43)(H,41,45)(H,37,38,40).
What are the key properties of tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 615.69 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[methyl-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 42625813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).