1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C25H30FN7O — CID 125006692

IUPAC1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCCNc2ncccn2)n1
InChIInChI=1S/C25H30FN7O/c1-32(2)25-30-17-20(18-9-11-19(26)12-10-18)23(31-25)21-7-3-4-16-33(21)22(34)8-5-13-27-24-28-14-6-15-29-24/h6,9-12,14-15,17,21H,3-5,7-8,13,16H2,1-2H3,(H,27,28,29)/t21-/m1/s1
InChIKeyUICCQKBGQSTGBG-OAQYLSRUSA-N
MW463.56 g/mol
LogP4.08
Rot. Bonds8

About 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 125006692) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID125006692
Molecular FormulaC25H30FN7O
Molecular Weight463.56 g/mol
Exact Mass463.25
IUPAC Name1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCCNc2ncccn2)n1
InChIInChI=1S/C25H30FN7O/c1-32(2)25-30-17-20(18-9-11-19(26)12-10-18)23(31-25)21-7-3-4-16-33(21)22(34)8-5-13-27-24-28-14-6-15-29-24/h6,9-12,14-15,17,21H,3-5,7-8,13,16H2,1-2H3,(H,27,28,29)/t21-/m1/s1
InChIKeyUICCQKBGQSTGBG-OAQYLSRUSA-N
XLogP4.08
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110266247
1-[3-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]piperidine-2,6-dione
CID 110122458
4-[3-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]morpholine-3,5-dione
CID 124947240
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 110266395
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110266304
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617728
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 92618010
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 92617769
[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 155983127

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 125006692) is 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCCNc2ncccn2)n1.
What is the InChIKey of 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is UICCQKBGQSTGBG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30FN7O/c1-32(2)25-30-17-20(18-9-11-19(26)12-10-18)23(31-25)21-7-3-4-16-33(21)22(34)8-5-13-27-24-28-14-6-15-29-24/h6,9-12,14-15,17,21H,3-5,7-8,13,16H2,1-2H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 463.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 125006692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).