5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine

C22H27ClN6 — CID 110266137

IUPAC5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCc1nn(C)cc1CN1CCCC1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN6/c1-15-17(13-28(4)26-15)14-29-11-5-6-20(29)21-19(12-24-22(25-21)27(2)3)16-7-9-18(23)10-8-16/h7-10,12-13,20H,5-6,11,14H2,1-4H3
InChIKeyNGKMMALLHYMWMI-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.24
Rot. Bonds5

About 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine

5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 110266137) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID110266137
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC Name5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCc1nn(C)cc1CN1CCCC1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN6/c1-15-17(13-28(4)26-15)14-29-11-5-6-20(29)21-19(12-24-22(25-21)27(2)3)16-7-9-18(23)10-8-16/h7-10,12-13,20H,5-6,11,14H2,1-4H3
InChIKeyNGKMMALLHYMWMI-UHFFFAOYSA-N
XLogP4.24
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92615311
5-(4-chlorophenyl)-N,N-dimethyl-4-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
CID 110266191
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616095
4-[(2R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92617762
4-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-2-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266388
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248675
4-[4-[(2S)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92616635
(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
CID 92878029
4-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N,N-dimethyl-5-phenylpyrimidin-2-amine
CID 92616640
4-[2-(dimethylamino)-4-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616642
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine (CID 110266137) is 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine is Cc1nn(C)cc1CN1CCCC1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is NGKMMALLHYMWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6/c1-15-17(13-28(4)26-15)14-29-11-5-6-20(29)21-19(12-24-22(25-21)27(2)3)16-7-9-18(23)10-8-16/h7-10,12-13,20H,5-6,11,14H2,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 410.95 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 110266137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).