2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one

C27H26N6O3 — CID 3234135

IUPAC2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIInChI=1S/C27H26N6O3/c1-32-16-21(20-10-3-4-11-23(20)32)24-26(34)33(15-19-9-6-12-36-19)25-22(30-24)14-28-27(31-25)29-17-7-5-8-18(13-17)35-2/h3-5,7-8,10-11,13-14,16,19H,6,9,12,15H2,1-2H3,(H,28,29,31)/t19-/m1/s1
InChIKeyBTTYRSLYWOVRLR-LJQANCHMSA-N
MW482.54 g/mol
LogP4.28
Rot. Bonds6

About 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one

2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one (PubChem CID 3234135) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one.

Molecular Properties

Compound Name2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
PubChem CID3234135
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIInChI=1S/C27H26N6O3/c1-32-16-21(20-10-3-4-11-23(20)32)24-26(34)33(15-19-9-6-12-36-19)25-22(30-24)14-28-27(31-25)29-17-7-5-8-18(13-17)35-2/h3-5,7-8,10-11,13-14,16,19H,6,9,12,15H2,1-2H3,(H,28,29,31)/t19-/m1/s1
InChIKeyBTTYRSLYWOVRLR-LJQANCHMSA-N
XLogP4.28
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
The IUPAC name of 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one (CID 3234135) is 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one.
What is the SMILES notation for 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
The canonical SMILES for 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one is COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
The InChIKey is BTTYRSLYWOVRLR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-32-16-21(20-10-3-4-11-23(20)32)24-26(34)33(15-19-9-6-12-36-19)25-22(30-24)14-28-27(31-25)29-17-7-5-8-18(13-17)35-2/h3-5,7-8,10-11,13-14,16,19H,6,9,12,15H2,1-2H3,(H,28,29,31)/t19-/m1/s1.
What are the key properties of 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one has a molecular weight of 482.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one is sourced from PubChem (CID 3234135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).