3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one

C27H29BrN6O — CID 155405904

IUPAC3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one
SMILESCc1cc(CN(Cc2cn(C)c3ccccc3c2=O)[C@H]2CCCN(c3ncc(Br)cn3)C2)ccn1
InChIInChI=1S/C27H29BrN6O/c1-19-12-20(9-10-29-19)15-34(17-21-16-32(2)25-8-4-3-7-24(25)26(21)35)23-6-5-11-33(18-23)27-30-13-22(28)14-31-27/h3-4,7-10,12-14,16,23H,5-6,11,15,17-18H2,1-2H3/t23-/m0/s1
InChIKeyULGOLVIXUFNUPY-QHCPKHFHSA-N
MW533.47 g/mol
LogP4.47
Rot. Bonds6

About 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one

3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one (PubChem CID 155405904) has the molecular formula C27H29BrN6O and a molecular weight of 533.47 g/mol. Its IUPAC name is 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one
PubChem CID155405904
Molecular FormulaC27H29BrN6O
Molecular Weight533.47 g/mol
Exact Mass532.16
IUPAC Name3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one
SMILESCc1cc(CN(Cc2cn(C)c3ccccc3c2=O)[C@H]2CCCN(c3ncc(Br)cn3)C2)ccn1
InChIInChI=1S/C27H29BrN6O/c1-19-12-20(9-10-29-19)15-34(17-21-16-32(2)25-8-4-3-7-24(25)26(21)35)23-6-5-11-33(18-23)27-30-13-22(28)14-31-27/h3-4,7-10,12-14,16,23H,5-6,11,15,17-18H2,1-2H3/t23-/m0/s1
InChIKeyULGOLVIXUFNUPY-QHCPKHFHSA-N
XLogP4.47
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one with MolForge

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Related Compounds

ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate
CID 175271992
3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid
CID 175272016
3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one
CID 155405895
2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
CID 155737973
7-(4-amino-3,3-difluoropiperidin-1-yl)-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
CID 156752706
3-bromopyridazine;3-[[(2-methoxy-4-pyridinyl)methyl-piperidin-3-ylamino]methyl]-1-methylquinolin-4-one;3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one
CID 167696702
3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
CID 175804026
3-[[(2-ethyl-4-pyridinyl)methyl-[(3R)-piperidin-3-yl]amino]methyl]-1-methylquinolin-4-one
CID 155406310
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane
CID 167591991
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1,8-naphthyridin-4-one
CID 155388648
1-cyclopropyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-7-morpholin-3-ylquinolin-4-one
CID 155388516
1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride
CID 164852568

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one?
The IUPAC name of 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one (CID 155405904) is 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one.
What is the SMILES notation for 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one?
The canonical SMILES for 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one is Cc1cc(CN(Cc2cn(C)c3ccccc3c2=O)[C@H]2CCCN(c3ncc(Br)cn3)C2)ccn1.
What is the InChIKey of 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one?
The InChIKey is ULGOLVIXUFNUPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29BrN6O/c1-19-12-20(9-10-29-19)15-34(17-21-16-32(2)25-8-4-3-7-24(25)26(21)35)23-6-5-11-33(18-23)27-30-13-22(28)14-31-27/h3-4,7-10,12-14,16,23H,5-6,11,15,17-18H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one?
3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one has a molecular weight of 533.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one is sourced from PubChem (CID 155405904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).