[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C22H25ClN6O — CID 92616095

IUPAC[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN6O/c1-14-18(13-28(4)26-14)21(30)29-11-5-6-19(29)20-17(12-24-22(25-20)27(2)3)15-7-9-16(23)10-8-15/h7-10,12-13,19H,5-6,11H2,1-4H3/t19-/m1/s1
InChIKeyPVYHDEGOIMWTRE-LJQANCHMSA-N
MW424.94 g/mol
LogP3.88
Rot. Bonds4

About [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 92616095) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID92616095
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN6O/c1-14-18(13-28(4)26-14)21(30)29-11-5-6-19(29)20-17(12-24-22(25-20)27(2)3)15-7-9-16(23)10-8-15/h7-10,12-13,19H,5-6,11H2,1-4H3/t19-/m1/s1
InChIKeyPVYHDEGOIMWTRE-LJQANCHMSA-N
XLogP3.88
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.88
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]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92616047
5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine
CID 110266137
1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
CID 92616054
N-[2-[2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110266185
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
1-[2-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616361
[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 155983127
5-(4-chlorophenyl)-N,N-dimethyl-4-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
CID 110266191
[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616329
[(2R)-2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92617753

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 92616095) is [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is PVYHDEGOIMWTRE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-14-18(13-28(4)26-14)21(30)29-11-5-6-19(29)20-17(12-24-22(25-20)27(2)3)15-7-9-16(23)10-8-15/h7-10,12-13,19H,5-6,11H2,1-4H3/t19-/m1/s1.
What are the key properties of [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 424.94 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 92616095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).