[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C25H29FN6O — CID 92618201

IUPAC[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)n1
InChIInChI=1S/C25H29FN6O/c1-31(2)25-27-15-20(17-6-5-7-18(26)14-17)22(28-25)16-10-12-32(13-11-16)24(33)23-19-8-3-4-9-21(19)29-30-23/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,29,30)
InChIKeyLJDRZCHJAWOCHL-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.97
Rot. Bonds4

About [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 92618201) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID92618201
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)n1
InChIInChI=1S/C25H29FN6O/c1-31(2)25-27-15-20(17-6-5-7-18(26)14-17)22(28-25)16-10-12-32(13-11-16)24(33)23-19-8-3-4-9-21(19)29-30-23/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,29,30)
InChIKeyLJDRZCHJAWOCHL-UHFFFAOYSA-N
XLogP3.97
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 92617710
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388
[4-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 92618212
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 92617844
3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618231
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
[(2R)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 92618144
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 92618288
1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 92617650
[(3R)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 125010830
1-[3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266563
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
CID 175655401

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 92618201) is [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is CN(C)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)n1.
What is the InChIKey of [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is LJDRZCHJAWOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-31(2)25-27-15-20(17-6-5-7-18(26)14-17)22(28-25)16-10-12-32(13-11-16)24(33)23-19-8-3-4-9-21(19)29-30-23/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,29,30).
What are the key properties of [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 448.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 92618201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).