N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C34H36BrN7OS — CID 67040166

IUPACN-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCCCN(CCC)c1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cn3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C34H36BrN7OS/c1-5-17-42(18-6-2)25-9-11-26(12-10-25)44-30-15-7-23(34(43)41-31-16-8-24(35)20-36-31)19-29(30)40-33-27-13-14-28(22(3)4)39-32(27)37-21-38-33/h7-16,19-22H,5-6,17-18H2,1-4H3,(H,36,41,43)(H,37,38,39,40)
InChIKeyHQIDQVBMSDVTQV-UHFFFAOYSA-N
MW670.68 g/mol
LogP9.08
Rot. Bonds12

About N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040166) has the molecular formula C34H36BrN7OS and a molecular weight of 670.68 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040166
Molecular FormulaC34H36BrN7OS
Molecular Weight670.68 g/mol
Exact Mass669.19
IUPAC NameN-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCCCN(CCC)c1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cn3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C34H36BrN7OS/c1-5-17-42(18-6-2)25-9-11-26(12-10-25)44-30-15-7-23(34(43)41-31-16-8-24(35)20-36-31)19-29(30)40-33-27-13-14-28(22(3)4)39-32(27)37-21-38-33/h7-16,19-22H,5-6,17-18H2,1-4H3,(H,36,41,43)(H,37,38,39,40)
InChIKeyHQIDQVBMSDVTQV-UHFFFAOYSA-N
XLogP9.08
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040204
N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide
CID 69264312
2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040673
4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040201
N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69023068
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040834
3-(dimethylamino)propyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040636
4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040863
tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate
CID 67040297
N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide
CID 67040369
N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
CID 59376860
4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 86615555

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040166) is N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CCCN(CCC)c1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cn3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is HQIDQVBMSDVTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN7OS/c1-5-17-42(18-6-2)25-9-11-26(12-10-25)44-30-15-7-23(34(43)41-31-16-8-24(35)20-36-31)19-29(30)40-33-27-13-14-28(22(3)4)39-32(27)37-21-38-33/h7-16,19-22H,5-6,17-18H2,1-4H3,(H,36,41,43)(H,37,38,39,40).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 670.68 g/mol, XLogP of 9.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).