[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone

C23H27ClN6O — CID 92617994

IUPAC[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H27ClN6O/c1-4-29-13-11-19(27-29)22(31)30-12-6-5-10-20(30)21-18(15-25-23(26-21)28(2)3)16-8-7-9-17(24)14-16/h7-9,11,13-15,20H,4-6,10,12H2,1-3H3/t20-/m1/s1
InChIKeyPISSBXIEFZTUTN-HXUWFJFHSA-N
MW438.96 g/mol
LogP4.45
Rot. Bonds5

About [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone

[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 92617994) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID92617994
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H27ClN6O/c1-4-29-13-11-19(27-29)22(31)30-12-6-5-10-20(30)21-18(15-25-23(26-21)28(2)3)16-8-7-9-17(24)14-16/h7-9,11,13-15,20H,4-6,10,12H2,1-3H3/t20-/m1/s1
InChIKeyPISSBXIEFZTUTN-HXUWFJFHSA-N
XLogP4.45
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 110266357
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617774
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616258
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
5-[2-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 124948559
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 124966871

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone (CID 92617994) is [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)n1.
What is the InChIKey of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is PISSBXIEFZTUTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-4-29-13-11-19(27-29)22(31)30-12-6-5-10-20(30)21-18(15-25-23(26-21)28(2)3)16-8-7-9-17(24)14-16/h7-9,11,13-15,20H,4-6,10,12H2,1-3H3/t20-/m1/s1.
What are the key properties of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 438.96 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 92617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).