4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C27H22BrN7OS — CID 67040201

IUPAC4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCCc1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C27H22BrN7OS/c1-2-19-7-10-21-25(33-19)31-15-32-26(21)34-22-13-16(27(36)35-24-12-4-17(28)14-30-24)3-11-23(22)37-20-8-5-18(29)6-9-20/h3-15H,2,29H2,1H3,(H,30,35,36)(H,31,32,33,34)
InChIKeyJSXWEDAYLBWRCP-UHFFFAOYSA-N
MW572.49 g/mol
LogP6.47
Rot. Bonds7

About 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040201) has the molecular formula C27H22BrN7OS and a molecular weight of 572.49 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040201
Molecular FormulaC27H22BrN7OS
Molecular Weight572.49 g/mol
Exact Mass571.08
IUPAC Name4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCCc1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C27H22BrN7OS/c1-2-19-7-10-21-25(33-19)31-15-32-26(21)34-22-13-16(27(36)35-24-12-4-17(28)14-30-24)3-11-23(22)37-20-8-5-18(29)6-9-20/h3-15H,2,29H2,1H3,(H,30,35,36)(H,31,32,33,34)
InChIKeyJSXWEDAYLBWRCP-UHFFFAOYSA-N
XLogP6.47
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040201) is 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CCc1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is JSXWEDAYLBWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN7OS/c1-2-19-7-10-21-25(33-19)31-15-32-26(21)34-22-13-16(27(36)35-24-12-4-17(28)14-30-24)3-11-23(22)37-20-8-5-18(29)6-9-20/h3-15H,2,29H2,1H3,(H,30,35,36)(H,31,32,33,34).
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 572.49 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-N-(5-bromo-2-pyridinyl)-3-[(7-ethylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).