(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one

C27H30N4O — CID 70281720

IUPAC(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCc1ncnc(Nc2ccc(C(=O)/C=C/C3CCN(Cc4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H30N4O/c1-20-21(2)28-19-29-27(20)30-25-11-9-24(10-12-25)26(32)13-8-22-14-16-31(17-15-22)18-23-6-4-3-5-7-23/h3-13,19,22H,14-18H2,1-2H3,(H,28,29,30)/b13-8+
InChIKeyCSSYETKDJAGZID-MDWZMJQESA-N
MW426.56 g/mol
LogP5.49
Rot. Bonds7

About (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one

(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 70281720) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one
PubChem CID70281720
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCc1ncnc(Nc2ccc(C(=O)/C=C/C3CCN(Cc4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H30N4O/c1-20-21(2)28-19-29-27(20)30-25-11-9-24(10-12-25)26(32)13-8-22-14-16-31(17-15-22)18-23-6-4-3-5-7-23/h3-13,19,22H,14-18H2,1-2H3,(H,28,29,30)/b13-8+
InChIKeyCSSYETKDJAGZID-MDWZMJQESA-N
XLogP5.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one
CID 57035007
N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide
CID 70141428
(E)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 70282036
ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947892
N-[(E)-(1-benzylpiperidin-4-yl)methylideneamino]-3-methylpyridine-2-carboxamide
CID 155674276
N-(1-benzylpiperidin-4-yl)-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 175194789
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one
CID 166444954
[(1-benzylpiperidin-4-yl)amino]carbamic acid
CID 68925695

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one (CID 70281720) is (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one is Cc1ncnc(Nc2ccc(C(=O)/C=C/C3CCN(Cc4ccccc4)CC3)cc2)c1C.
What is the InChIKey of (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one?
The InChIKey is CSSYETKDJAGZID-MDWZMJQESA-N. The full InChI is InChI=1S/C27H30N4O/c1-20-21(2)28-19-29-27(20)30-25-11-9-24(10-12-25)26(32)13-8-22-14-16-31(17-15-22)18-23-6-4-3-5-7-23/h3-13,19,22H,14-18H2,1-2H3,(H,28,29,30)/b13-8+.
What are the key properties of (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one?
(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 426.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 70281720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).