N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine

C25H27N5O4S2 — CID 67565911

IUPACN-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCNCCCc1cc2c(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C25H27N5O4S2/c1-35(31,32)15-14-26-13-5-6-20-16-23-24(17-27-20)28-18-29-25(23)30-19-9-11-22(12-10-19)36(33,34)21-7-3-2-4-8-21/h2-4,7-12,16-18,26H,5-6,13-15H2,1H3,(H,28,29,30)
InChIKeyFRKIYHCUCWSELJ-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.17
Rot. Bonds11

About N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine

N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 67565911) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID67565911
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC NameN-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCNCCCc1cc2c(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C25H27N5O4S2/c1-35(31,32)15-14-26-13-5-6-20-16-23-24(17-27-20)28-18-29-25(23)30-19-9-11-22(12-10-19)36(33,34)21-7-3-2-4-8-21/h2-4,7-12,16-18,26H,5-6,13-15H2,1H3,(H,28,29,30)
InChIKeyFRKIYHCUCWSELJ-UHFFFAOYSA-N
XLogP3.17
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine
CID 67276824
6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329486
N-[4-(benzenesulfonyl)phenyl]-6H-quinazolin-6-id-4-amine;rubidium(1+)
CID 89173906
4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
CID 67564968
5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 87510001
N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
CID 67564900
N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133398054
N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
CID 68873709
N-(4-ethylphenyl)-6-methylsulfonylquinazolin-4-amine
CID 119045563
6-fluoro-N-phenylpyrido[3,4-d]pyrimidin-4-amine
CID 10633767
N-[4-(benzenesulfonyl)phenyl]-6-[5-(1,3-dioxolan-2-yl)furan-2-yl]-7-methoxyquinazolin-4-amine
CID 54315991
N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide
CID 54184667

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine (CID 67565911) is N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)CCNCCCc1cc2c(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)ncnc2cn1.
What is the InChIKey of N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is FRKIYHCUCWSELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-35(31,32)15-14-26-13-5-6-20-16-23-24(17-27-20)28-18-29-25(23)30-19-9-11-22(12-10-19)36(33,34)21-7-3-2-4-8-21/h2-4,7-12,16-18,26H,5-6,13-15H2,1H3,(H,28,29,30).
What are the key properties of N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine?
N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 525.66 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 67565911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).