6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C20H23FN6O — CID 135180285

IUPAC6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cccc(-c2cc3cnc(N)nc3c(NCC3CCCN3C)n2)c1F
InChIInChI=1S/C20H23FN6O/c1-27-8-4-5-13(27)11-23-19-18-12(10-24-20(22)26-18)9-15(25-19)14-6-3-7-16(28-2)17(14)21/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyXRUHONPFNURQRD-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.93
Rot. Bonds5

About 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180285) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180285
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cccc(-c2cc3cnc(N)nc3c(NCC3CCCN3C)n2)c1F
InChIInChI=1S/C20H23FN6O/c1-27-8-4-5-13(27)11-23-19-18-12(10-24-20(22)26-18)9-15(25-19)14-6-3-7-16(28-2)17(14)21/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyXRUHONPFNURQRD-UHFFFAOYSA-N
XLogP2.93
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180285) is 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cccc(-c2cc3cnc(N)nc3c(NCC3CCCN3C)n2)c1F.
What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is XRUHONPFNURQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-27-8-4-5-13(27)11-23-19-18-12(10-24-20(22)26-18)9-15(25-19)14-6-3-7-16(28-2)17(14)21/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,23,25)(H2,22,24,26).
What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 382.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-methoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).