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

C29H29N5O4S — CID 22011960

IUPAC6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIInChI=1S/C29H29N5O4S/c1-39(35,36)15-5-14-30-17-24-12-13-28(38-24)26-16-25-27(18-31-26)32-20-33-29(25)34-22-8-10-23(11-9-22)37-19-21-6-3-2-4-7-21/h2-4,6-13,16,18,20,30H,5,14-15,17,19H2,1H3,(H,32,33,34)
InChIKeyNVWYKCCRMGMTKD-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.13
Rot. Bonds12

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

6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22011960) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID22011960
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIInChI=1S/C29H29N5O4S/c1-39(35,36)15-5-14-30-17-24-12-13-28(38-24)26-16-25-27(18-31-26)32-20-33-29(25)34-22-8-10-23(11-9-22)37-19-21-6-3-2-4-7-21/h2-4,6-13,16,18,20,30H,5,14-15,17,19H2,1H3,(H,32,33,34)
InChIKeyNVWYKCCRMGMTKD-UHFFFAOYSA-N
XLogP5.13
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.13
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-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 22011960) is 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)CCCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1.
What is the InChIKey of 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is NVWYKCCRMGMTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-39(35,36)15-5-14-30-17-24-12-13-28(38-24)26-16-25-27(18-31-26)32-20-33-29(25)34-22-8-10-23(11-9-22)37-19-21-6-3-2-4-7-21/h2-4,6-13,16,18,20,30H,5,14-15,17,19H2,1H3,(H,32,33,34).
What are the key properties of 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 543.65 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3-methylsulfonylpropylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22011960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).