2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone

C19H26N6O — CID 158987055

IUPAC2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone
SMILESCc1cc(-c2ccn(CC(=O)N3CCNCC3)c2)nc(N2CC[C@@H]2C)n1
InChIInChI=1S/C19H26N6O/c1-14-11-17(22-19(21-14)25-8-3-15(25)2)16-4-7-23(12-16)13-18(26)24-9-5-20-6-10-24/h4,7,11-12,15,20H,3,5-6,8-10,13H2,1-2H3/t15-/m0/s1
InChIKeyJPRWCJGSBDZZEM-HNNXBMFYSA-N
MW354.46 g/mol
LogP1.28
Rot. Bonds4

About 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone

2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone (PubChem CID 158987055) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone
PubChem CID158987055
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone
SMILESCc1cc(-c2ccn(CC(=O)N3CCNCC3)c2)nc(N2CC[C@@H]2C)n1
InChIInChI=1S/C19H26N6O/c1-14-11-17(22-19(21-14)25-8-3-15(25)2)16-4-7-23(12-16)13-18(26)24-9-5-20-6-10-24/h4,7,11-12,15,20H,3,5-6,8-10,13H2,1-2H3/t15-/m0/s1
InChIKeyJPRWCJGSBDZZEM-HNNXBMFYSA-N
XLogP1.28
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-1-(2-oxo-2-piperazin-1-ylethyl)pyrimidin-2-one
CID 114217405
2-[4-[8-[(2S)-2-methylazetidin-1-yl]-5-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
CID 172621636
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
CID 168954060
4-(4-fluorophenyl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 95430396
1-piperazin-1-yl-2-pyrrol-1-ylethanone
CID 61350188
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]-1-piperazin-1-ylethanone
CID 172621756
2-[(4-methylpyrimidin-2-yl)amino]-1-piperazin-1-ylethanone
CID 62958222
1-piperazin-1-yl-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyethanone
CID 124694501
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1-piperazin-1-ylethanone;dihydrochloride
CID 154910440
[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102787035

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone (CID 158987055) is 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone is Cc1cc(-c2ccn(CC(=O)N3CCNCC3)c2)nc(N2CC[C@@H]2C)n1.
What is the InChIKey of 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is JPRWCJGSBDZZEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14-11-17(22-19(21-14)25-8-3-15(25)2)16-4-7-23(12-16)13-18(26)24-9-5-20-6-10-24/h4,7,11-12,15,20H,3,5-6,8-10,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone?
2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 354.46 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 158987055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).