4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide

C29H28N6OS2 — CID 67040765

IUPAC4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4cccs4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C29H28N6OS2/c1-17(2)23-12-11-22-27(34-23)31-16-32-28(22)35-24-15-19(29(36)33-18(3)25-5-4-14-37-25)6-13-26(24)38-21-9-7-20(30)8-10-21/h4-18H,30H2,1-3H3,(H,33,36)(H,31,32,34,35)
InChIKeyLINMZOIEIWHBMK-UHFFFAOYSA-N
MW540.72 g/mol
LogP7.18
Rot. Bonds8

About 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide

4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide (PubChem CID 67040765) has the molecular formula C29H28N6OS2 and a molecular weight of 540.72 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide
PubChem CID67040765
Molecular FormulaC29H28N6OS2
Molecular Weight540.72 g/mol
Exact Mass540.18
IUPAC Name4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4cccs4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C29H28N6OS2/c1-17(2)23-12-11-22-27(34-23)31-16-32-28(22)35-24-15-19(29(36)33-18(3)25-5-4-14-37-25)6-13-26(24)38-21-9-7-20(30)8-10-21/h4-18H,30H2,1-3H3,(H,33,36)(H,31,32,34,35)
InChIKeyLINMZOIEIWHBMK-UHFFFAOYSA-N
XLogP7.18
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 57.18
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-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide (CID 67040765) is 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4cccs4)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide?
The InChIKey is LINMZOIEIWHBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6OS2/c1-17(2)23-12-11-22-27(34-23)31-16-32-28(22)35-24-15-19(29(36)33-18(3)25-5-4-14-37-25)6-13-26(24)38-21-9-7-20(30)8-10-21/h4-18H,30H2,1-3H3,(H,33,36)(H,31,32,34,35).
What are the key properties of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide?
4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide has a molecular weight of 540.72 g/mol, XLogP of 7.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 67040765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).