4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine

C23H29FN6 — CID 95836596

IUPAC4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCc1c(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3F)C2)cnn1C
InChIInChI=1S/C23H29FN6/c1-16-18(12-26-29(16)4)15-30-11-7-8-17(14-30)22-20(13-25-23(27-22)28(2)3)19-9-5-6-10-21(19)24/h5-6,9-10,12-13,17H,7-8,11,14-15H2,1-4H3/t17-/m0/s1
InChIKeyJMNWUKLZVFNZQX-KRWDZBQOSA-N
MW408.53 g/mol
LogP3.77
Rot. Bonds5

About 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine

4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 95836596) has the molecular formula C23H29FN6 and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID95836596
Molecular FormulaC23H29FN6
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC Name4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCc1c(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3F)C2)cnn1C
InChIInChI=1S/C23H29FN6/c1-16-18(12-26-29(16)4)15-30-11-7-8-17(14-30)22-20(13-25-23(27-22)28(2)3)19-9-5-6-10-21(19)24/h5-6,9-10,12-13,17H,7-8,11,14-15H2,1-4H3/t17-/m0/s1
InChIKeyJMNWUKLZVFNZQX-KRWDZBQOSA-N
XLogP3.77
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92618206
[(3R)-3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92617503
4-[1-(benzenesulfonyl)piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266464
4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 92618065
5-(3-chlorophenyl)-4-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-N,N-dimethylpyrimidin-2-amine
CID 110266595
5-(2-fluorophenyl)-N,N-dimethyl-4-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 92617570
[(3R)-3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92617366
1-[3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110266666
5-(2-fluorophenyl)-N,N-dimethyl-4-piperidin-4-ylpyrimidin-2-amine
CID 110094374
[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95836618
(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
CID 95111255
5-(3-chlorophenyl)-N,N-dimethyl-4-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 92617455

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine (CID 95836596) is 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine is Cc1c(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3F)C2)cnn1C.
What is the InChIKey of 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is JMNWUKLZVFNZQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29FN6/c1-16-18(12-26-29(16)4)15-30-11-7-8-17(14-30)22-20(13-25-23(27-22)28(2)3)19-9-5-6-10-21(19)24/h5-6,9-10,12-13,17H,7-8,11,14-15H2,1-4H3/t17-/m0/s1.
What are the key properties of 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 408.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 95836596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).