[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone

C29H31N5O3 — CID 170561326

IUPAC[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1
InChIInChI=1S/C29H31N5O3/c1-18-17-37-14-13-33(18)27-23-16-34(28(35)19-7-5-8-20(15-19)36-4)29(2,3)25(23)31-26(32-27)22-9-6-10-24-21(22)11-12-30-24/h5-12,15,18,30H,13-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyBWPQCBJATWUCQZ-GOSISDBHSA-N
MW497.60 g/mol
LogP4.75
Rot. Bonds4

About [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone

[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone (PubChem CID 170561326) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
PubChem CID170561326
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1
InChIInChI=1S/C29H31N5O3/c1-18-17-37-14-13-33(18)27-23-16-34(28(35)19-7-5-8-20(15-19)36-4)29(2,3)25(23)31-26(32-27)22-9-6-10-24-21(22)11-12-30-24/h5-12,15,18,30H,13-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyBWPQCBJATWUCQZ-GOSISDBHSA-N
XLogP4.75
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone (CID 170561326) is [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1.
What is the InChIKey of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone?
The InChIKey is BWPQCBJATWUCQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18-17-37-14-13-33(18)27-23-16-34(28(35)19-7-5-8-20(15-19)36-4)29(2,3)25(23)31-26(32-27)22-9-6-10-24-21(22)11-12-30-24/h5-12,15,18,30H,13-14,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone?
[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone has a molecular weight of 497.60 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 170561326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).