3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide

C26H18BrN5O2S — CID 67040435

IUPAC3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3ncccc23)c1)c1cccc(Br)c1
InChIInChI=1S/C26H18BrN5O2S/c27-17-4-1-3-16(13-17)26(34)31-18-6-11-23(35-20-9-7-19(33)8-10-20)22(14-18)32-25-21-5-2-12-28-24(21)29-15-30-25/h1-15,33H,(H,31,34)(H,28,29,30,32)
InChIKeyDNFDIHBYIAGVFT-UHFFFAOYSA-N
MW544.43 g/mol
LogP6.64
Rot. Bonds6

About 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide

3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide (PubChem CID 67040435) has the molecular formula C26H18BrN5O2S and a molecular weight of 544.43 g/mol. Its IUPAC name is 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide
PubChem CID67040435
Molecular FormulaC26H18BrN5O2S
Molecular Weight544.43 g/mol
Exact Mass543.04
IUPAC Name3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3ncccc23)c1)c1cccc(Br)c1
InChIInChI=1S/C26H18BrN5O2S/c27-17-4-1-3-16(13-17)26(34)31-18-6-11-23(35-20-9-7-19(33)8-10-20)22(14-18)32-25-21-5-2-12-28-24(21)29-15-30-25/h1-15,33H,(H,31,34)(H,28,29,30,32)
InChIKeyDNFDIHBYIAGVFT-UHFFFAOYSA-N
XLogP6.64
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide
CID 67040787
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
CID 67040950
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
CID 67040309
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
4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol
CID 66808362
N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040273
4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
CID 66808679
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
4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040201
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
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide (CID 67040435) is 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide is O=C(Nc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3ncccc23)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide?
The InChIKey is DNFDIHBYIAGVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN5O2S/c27-17-4-1-3-16(13-17)26(34)31-18-6-11-23(35-20-9-7-19(33)8-10-20)22(14-18)32-25-21-5-2-12-28-24(21)29-15-30-25/h1-15,33H,(H,31,34)(H,28,29,30,32).
What are the key properties of 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide?
3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide has a molecular weight of 544.43 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 67040435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).