3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

C23H24BrFN6O — CID 163209612

IUPAC3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Br)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H24BrFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31)
InChIKeyRUZNWDIDIGMFBN-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.22
Rot. Bonds7

About 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209612) has the molecular formula C23H24BrFN6O and a molecular weight of 499.39 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209612
Molecular FormulaC23H24BrFN6O
Molecular Weight499.39 g/mol
Exact Mass498.12
IUPAC Name3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Br)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H24BrFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31)
InChIKeyRUZNWDIDIGMFBN-UHFFFAOYSA-N
XLogP4.22
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 163209620
3-bromo-N-piperidin-3-ylbenzamide
CID 63321592
2-(3-fluorophenyl)-N-piperidin-3-ylacetamide
CID 18071271
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80772365
4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 24891244
N-[3-(piperidin-3-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 119428864
N-(azepan-3-yl)-3-bromo-4-fluorobenzamide
CID 114020396
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 23928858
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209612) is 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc(Br)c(NCc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is RUZNWDIDIGMFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31).
What are the key properties of 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide has a molecular weight of 499.39 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).