6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine

C28H27N5O4S — CID 10075664

IUPAC6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIInChI=1S/C28H27N5O4S/c1-38(34,35)14-13-29-16-23-11-12-27(37-23)25-15-24-26(17-30-25)31-19-32-28(24)33-21-7-9-22(10-8-21)36-18-20-5-3-2-4-6-20/h2-12,15,17,19,29H,13-14,16,18H2,1H3,(H,31,32,33)
InChIKeyLOOADDNERSICKU-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.74
Rot. Bonds11

About 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 10075664) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID10075664
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIInChI=1S/C28H27N5O4S/c1-38(34,35)14-13-29-16-23-11-12-27(37-23)25-15-24-26(17-30-25)31-19-32-28(24)33-21-7-9-22(10-8-21)36-18-20-5-3-2-4-6-20/h2-12,15,17,19,29H,13-14,16,18H2,1H3,(H,31,32,33)
InChIKeyLOOADDNERSICKU-UHFFFAOYSA-N
XLogP4.74
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 10075664) is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1.
What is the InChIKey of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LOOADDNERSICKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-38(34,35)14-13-29-16-23-11-12-27(37-23)25-15-24-26(17-30-25)31-19-32-28(24)33-21-7-9-22(10-8-21)36-18-20-5-3-2-4-6-20/h2-12,15,17,19,29H,13-14,16,18H2,1H3,(H,31,32,33).
What are the key properties of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 529.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10075664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).