[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C27H30FN5O — CID 20933345

IUPAC[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H30FN5O/c28-22-8-4-6-20(16-22)25-18-26(30-19-29-25)31-23-9-5-7-21(17-23)27(34)33-14-10-24(11-15-33)32-12-2-1-3-13-32/h4-9,16-19,24H,1-3,10-15H2,(H,29,30,31)
InChIKeyNBUPCUSFHFURLG-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.12
Rot. Bonds5

About [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 20933345) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID20933345
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H30FN5O/c28-22-8-4-6-20(16-22)25-18-26(30-19-29-25)31-23-9-5-7-21(17-23)27(34)33-14-10-24(11-15-33)32-12-2-1-3-13-32/h4-9,16-19,24H,1-3,10-15H2,(H,29,30,31)
InChIKeyNBUPCUSFHFURLG-UHFFFAOYSA-N
XLogP5.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20934164
N-cyclohexyl-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 46327407
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870081
(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 59983022
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 20933345) is [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is NBUPCUSFHFURLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c28-22-8-4-6-20(16-22)25-18-26(30-19-29-25)31-23-9-5-7-21(17-23)27(34)33-14-10-24(11-15-33)32-12-2-1-3-13-32/h4-9,16-19,24H,1-3,10-15H2,(H,29,30,31).
What are the key properties of [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 459.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 20933345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).