1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone

C22H24Cl2N6O2 — CID 11271465

IUPAC1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C22H24Cl2N6O2/c1-14-12-28(16-5-6-17(23)18(11-16)32-3)9-10-29(14)19(31)13-30-15(2)20(24)21(27-30)22-25-7-4-8-26-22/h4-8,11,14H,9-10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyHTXODPXANBNQMN-AWEZNQCLSA-N
MW475.38 g/mol
LogP3.70
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone

1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone (PubChem CID 11271465) has the molecular formula C22H24Cl2N6O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
PubChem CID11271465
Molecular FormulaC22H24Cl2N6O2
Molecular Weight475.38 g/mol
Exact Mass474.13
IUPAC Name1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C22H24Cl2N6O2/c1-14-12-28(16-5-6-17(23)18(11-16)32-3)9-10-29(14)19(31)13-30-15(2)20(24)21(27-30)22-25-7-4-8-26-22/h4-8,11,14H,9-10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyHTXODPXANBNQMN-AWEZNQCLSA-N
XLogP3.70
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone (CID 11271465) is 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The InChIKey is HTXODPXANBNQMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24Cl2N6O2/c1-14-12-28(16-5-6-17(23)18(11-16)32-3)9-10-29(14)19(31)13-30-15(2)20(24)21(27-30)22-25-7-4-8-26-22/h4-8,11,14H,9-10,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone has a molecular weight of 475.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 11271465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).