(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C23H22ClN5O — CID 41111489

IUPAC(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C23H22ClN5O/c1-15(22(30)28-9-11-29(12-10-28)23-25-7-2-8-26-23)16-3-5-18-19-14-17(24)4-6-20(19)27-21(18)13-16/h2-8,13-15,27H,9-12H2,1H3/t15-/m0/s1
InChIKeyXCDBDQJASPJCFB-HNNXBMFYSA-N
MW419.92 g/mol
LogP4.22
Rot. Bonds3

About (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 41111489) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID41111489
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C23H22ClN5O/c1-15(22(30)28-9-11-29(12-10-28)23-25-7-2-8-26-23)16-3-5-18-19-14-17(24)4-6-20(19)27-21(18)13-16/h2-8,13-15,27H,9-12H2,1H3/t15-/m0/s1
InChIKeyXCDBDQJASPJCFB-HNNXBMFYSA-N
XLogP4.22
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-(6-chloro-9H-carbazol-2-yl)propanamide
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2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
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(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
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(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
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CID 46556347
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 113210074
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4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 41111489) is (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.
What is the InChIKey of (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XCDBDQJASPJCFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-15(22(30)28-9-11-29(12-10-28)23-25-7-2-8-26-23)16-3-5-18-19-14-17(24)4-6-20(19)27-21(18)13-16/h2-8,13-15,27H,9-12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 419.92 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 41111489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).