(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide

C20H22N6O — CID 95721293

IUPAC(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(c2nc(-c3c[nH]c4ccccc34)nc3c2CNC3)C1
InChIInChI=1S/C20H22N6O/c1-21-20(27)12-6-7-26(11-12)19-15-8-22-10-17(15)24-18(25-19)14-9-23-16-5-3-2-4-13(14)16/h2-5,9,12,22-23H,6-8,10-11H2,1H3,(H,21,27)/t12-/m0/s1
InChIKeyNBVBNKDBYJLXKK-LBPRGKRZSA-N
MW362.44 g/mol
LogP1.80
Rot. Bonds3

About (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 95721293) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
PubChem CID95721293
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(c2nc(-c3c[nH]c4ccccc34)nc3c2CNC3)C1
InChIInChI=1S/C20H22N6O/c1-21-20(27)12-6-7-26(11-12)19-15-8-22-10-17(15)24-18(25-19)14-9-23-16-5-3-2-4-13(14)16/h2-5,9,12,22-23H,6-8,10-11H2,1H3,(H,21,27)/t12-/m0/s1
InChIKeyNBVBNKDBYJLXKK-LBPRGKRZSA-N
XLogP1.80
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 56907053
2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56913022
(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 56886862
(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46820043
2-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56895167
N-methyl-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135095238
2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 155948642
1-[3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888669
(3R)-N-methyl-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95839521
1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
CID 50979976
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 8839544

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide (CID 95721293) is (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(c2nc(-c3c[nH]c4ccccc34)nc3c2CNC3)C1.
What is the InChIKey of (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is NBVBNKDBYJLXKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N6O/c1-21-20(27)12-6-7-26(11-12)19-15-8-22-10-17(15)24-18(25-19)14-9-23-16-5-3-2-4-13(14)16/h2-5,9,12,22-23H,6-8,10-11H2,1H3,(H,21,27)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide?
(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 95721293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).