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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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).