(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C22H26N6O — CID 52946136

IUPAC(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)C4Cc5ccccc5C4)CC3)c12
InChIInChI=1S/C22H26N6O/c1-14-12-24-20-18(14)21(26-13-25-20)27-6-8-28(9-7-27)22(29)19(23)17-10-15-4-2-3-5-16(15)11-17/h2-5,12-13,17,19H,6-11,23H2,1H3,(H,24,25,26)/t19-/m1/s1
InChIKeyZKLRNDJLDZGUSJ-LJQANCHMSA-N
MW390.49 g/mol
LogP1.66
Rot. Bonds3

About (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 52946136) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID52946136
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)C4Cc5ccccc5C4)CC3)c12
InChIInChI=1S/C22H26N6O/c1-14-12-24-20-18(14)21(26-13-25-20)27-6-8-28(9-7-27)22(29)19(23)17-10-15-4-2-3-5-16(15)11-17/h2-5,12-13,17,19H,6-11,23H2,1H3,(H,24,25,26)/t19-/m1/s1
InChIKeyZKLRNDJLDZGUSJ-LJQANCHMSA-N
XLogP1.66
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 52946136) is (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)C4Cc5ccccc5C4)CC3)c12.
What is the InChIKey of (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is ZKLRNDJLDZGUSJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N6O/c1-14-12-24-20-18(14)21(26-13-25-20)27-6-8-28(9-7-27)22(29)19(23)17-10-15-4-2-3-5-16(15)11-17/h2-5,12-13,17,19H,6-11,23H2,1H3,(H,24,25,26)/t19-/m1/s1.
What are the key properties of (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 52946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).