1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione

C22H32N6O2 — CID 158047594

IUPAC1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
SMILESCc1nc(C)c(CCC2CCN(C(=O)C(C)CC(=O)c3ccnn3C)CC2)c(N)n1
InChIInChI=1S/C22H32N6O2/c1-14(13-20(29)19-7-10-24-27(19)4)22(30)28-11-8-17(9-12-28)5-6-18-15(2)25-16(3)26-21(18)23/h7,10,14,17H,5-6,8-9,11-13H2,1-4H3,(H2,23,25,26)
InChIKeyFJCFOLCSDBCLAJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.49
Rot. Bonds7

About 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione

1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione (PubChem CID 158047594) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
PubChem CID158047594
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
SMILESCc1nc(C)c(CCC2CCN(C(=O)C(C)CC(=O)c3ccnn3C)CC2)c(N)n1
InChIInChI=1S/C22H32N6O2/c1-14(13-20(29)19-7-10-24-27(19)4)22(30)28-11-8-17(9-12-28)5-6-18-15(2)25-16(3)26-21(18)23/h7,10,14,17H,5-6,8-9,11-13H2,1-4H3,(H2,23,25,26)
InChIKeyFJCFOLCSDBCLAJ-UHFFFAOYSA-N
XLogP2.49
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(1-methylpyrrol-2-yl)butane-1,4-dione
CID 149482336
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
CID 159743248
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
CID 157405215
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
CID 160526661
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methylhexane-1,4-dione
CID 158163220
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-2-methyl-4-(2-methyl-1,3-oxazol-4-yl)butane-1,4-dione
CID 148833720
(2S)-2-amino-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 131732849
1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
CID 137381034
methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122635435
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
CID 122635445
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 114972598
2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile
CID 114554017

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione (CID 158047594) is 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione is Cc1nc(C)c(CCC2CCN(C(=O)C(C)CC(=O)c3ccnn3C)CC2)c(N)n1.
What is the InChIKey of 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione?
The InChIKey is FJCFOLCSDBCLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-14(13-20(29)19-7-10-24-27(19)4)22(30)28-11-8-17(9-12-28)5-6-18-15(2)25-16(3)26-21(18)23/h7,10,14,17H,5-6,8-9,11-13H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione?
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione has a molecular weight of 412.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione is sourced from PubChem (CID 158047594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).