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

C26H18BrN5O2S — CID 67040787

IUPACN-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccc(Sc2cccc(O)c2)c(Nc2ncnc3ncccc23)c1
InChIInChI=1S/C26H18BrN5O2S/c27-17-4-1-5-18(13-17)31-26(34)16-9-10-23(35-20-7-2-6-19(33)14-20)22(12-16)32-25-21-8-3-11-28-24(21)29-15-30-25/h1-15,33H,(H,31,34)(H,28,29,30,32)
InChIKeyNIIOJCFLLBBSHD-UHFFFAOYSA-N
MW544.43 g/mol
LogP6.64
Rot. Bonds6

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

N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide (PubChem CID 67040787) has the molecular formula C26H18BrN5O2S and a molecular weight of 544.43 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide
PubChem CID67040787
Molecular FormulaC26H18BrN5O2S
Molecular Weight544.43 g/mol
Exact Mass543.04
IUPAC NameN-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccc(Sc2cccc(O)c2)c(Nc2ncnc3ncccc23)c1
InChIInChI=1S/C26H18BrN5O2S/c27-17-4-1-5-18(13-17)31-26(34)16-9-10-23(35-20-7-2-6-19(33)14-20)22(12-16)32-25-21-8-3-11-28-24(21)29-15-30-25/h1-15,33H,(H,31,34)(H,28,29,30,32)
InChIKeyNIIOJCFLLBBSHD-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

3-bromo-N-[4-(4-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide
CID 67040435
N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69023068
N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040273
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040834
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
CID 67040950
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
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
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-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide
CID 58298720
5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
CID 67041024
N-(4-bromophenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 110435165

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide (CID 67040787) is N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide is O=C(Nc1cccc(Br)c1)c1ccc(Sc2cccc(O)c2)c(Nc2ncnc3ncccc23)c1.
What is the InChIKey of N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide?
The InChIKey is NIIOJCFLLBBSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN5O2S/c27-17-4-1-5-18(13-17)31-26(34)16-9-10-23(35-20-7-2-6-19(33)14-20)22(12-16)32-25-21-8-3-11-28-24(21)29-15-30-25/h1-15,33H,(H,31,34)(H,28,29,30,32).
What are the key properties of N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide?
N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)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 N-(3-bromophenyl)-4-(3-hydroxyphenyl)sulfanyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 67040787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).