1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone

C20H26N6O — CID 143117611

IUPAC1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(C2(C)N=CC=C(c3c[nH]c4ncccc34)N2)C[C@@H]1C
InChIInChI=1S/C20H26N6O/c1-13-11-25(12-14(2)26(13)15(3)27)20(4)23-9-7-18(24-20)17-10-22-19-16(17)6-5-8-21-19/h5-10,13-14,24H,11-12H2,1-4H3,(H,21,22)/t13-,14+,20?
InChIKeyNEKYGXVDNAFZDS-RAKKMVLPSA-N
MW366.47 g/mol
LogP2.19
Rot. Bonds2

About 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 143117611) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID143117611
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(C2(C)N=CC=C(c3c[nH]c4ncccc34)N2)C[C@@H]1C
InChIInChI=1S/C20H26N6O/c1-13-11-25(12-14(2)26(13)15(3)27)20(4)23-9-7-18(24-20)17-10-22-19-16(17)6-5-8-21-19/h5-10,13-14,24H,11-12H2,1-4H3,(H,21,22)/t13-,14+,20?
InChIKeyNEKYGXVDNAFZDS-RAKKMVLPSA-N
XLogP2.19
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-[(3S)-1,3-dimethyl-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 170328773
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 122135861
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430
3-[(3S)-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 171510288
3-[(3S)-1-cyclobutyl-3-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 170382179
N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
CID 158245661
3-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 169090211
1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone
CID 87192364
3-pyridazin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 175782285
(E)-N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-chloroprop-2-enamide;molecular hydrogen
CID 158106487
(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
CID 100627987

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 143117611) is 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(C2(C)N=CC=C(c3c[nH]c4ncccc34)N2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is NEKYGXVDNAFZDS-RAKKMVLPSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13-11-25(12-14(2)26(13)15(3)27)20(4)23-9-7-18(24-20)17-10-22-19-16(17)6-5-8-21-19/h5-10,13-14,24H,11-12H2,1-4H3,(H,21,22)/t13-,14+,20?.
What are the key properties of 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 366.47 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143117611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).