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

C23H30N6O — CID 127248675

IUPAC4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCOc1ccc(-c2cnc(N(C)C)nc2C2CCN(Cc3cn(C)nc3C)C2)cc1
InChIInChI=1S/C23H30N6O/c1-16-19(13-28(4)26-16)15-29-11-10-18(14-29)22-21(12-24-23(25-22)27(2)3)17-6-8-20(30-5)9-7-17/h6-9,12-13,18H,10-11,14-15H2,1-5H3
InChIKeyLFOORQZQAGFKQA-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.25
Rot. Bonds6

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

4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 127248675) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID127248675
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCOc1ccc(-c2cnc(N(C)C)nc2C2CCN(Cc3cn(C)nc3C)C2)cc1
InChIInChI=1S/C23H30N6O/c1-16-19(13-28(4)26-16)15-29-11-10-18(14-29)22-21(12-24-23(25-22)27(2)3)17-6-8-20(30-5)9-7-17/h6-9,12-13,18H,10-11,14-15H2,1-5H3
InChIKeyLFOORQZQAGFKQA-UHFFFAOYSA-N
XLogP3.25
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248806
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 110266742
5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine
CID 110266137
4-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-2-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266388
4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[6-(4-methoxyphenyl)-2-pyridinyl]morpholine
CID 127250503
[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92618214
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 127251089
4-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92615311
6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 92618393
5-(4-methoxyphenyl)-N,N-dimethyl-4-piperidin-2-ylpyrimidin-2-amine;hydrochloride
CID 171688129
2-[2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]morpholin-4-yl]-N,N-diethylacetamide
CID 127248750
4-[1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
CID 127248720

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine (CID 127248675) is 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine is COc1ccc(-c2cnc(N(C)C)nc2C2CCN(Cc3cn(C)nc3C)C2)cc1.
What is the InChIKey of 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is LFOORQZQAGFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-16-19(13-28(4)26-16)15-29-11-10-18(14-29)22-21(12-24-23(25-22)27(2)3)17-6-8-20(30-5)9-7-17/h6-9,12-13,18H,10-11,14-15H2,1-5H3.
What are the key properties of 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine?
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 406.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 127248675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).