1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C16H23N5O — CID 156739122

IUPAC1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2ncnc(NC)c2C=C)CCC1C
InChIInChI=1S/C16H23N5O/c1-5-13-15(17-4)18-10-19-16(13)20-12-8-7-11(3)21(9-12)14(22)6-2/h5-6,10-12H,1-2,7-9H2,3-4H3,(H2,17,18,19,20)
InChIKeyCSKJPNBZHCWZDG-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds5

About 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 156739122) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID156739122
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2ncnc(NC)c2C=C)CCC1C
InChIInChI=1S/C16H23N5O/c1-5-13-15(17-4)18-10-19-16(13)20-12-8-7-11(3)21(9-12)14(22)6-2/h5-6,10-12H,1-2,7-9H2,3-4H3,(H2,17,18,19,20)
InChIKeyCSKJPNBZHCWZDG-UHFFFAOYSA-N
XLogP2.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
4-N-cyclohexyl-5-ethenyl-6-N-methylpyrimidine-4,6-diamine
CID 143008046
1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146343646
1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146365495
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
CID 122683205
1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 142615148
(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
CID 146343672
[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate
CID 122673999
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 146343706
1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243128
propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595525

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 156739122) is 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2ncnc(NC)c2C=C)CCC1C.
What is the InChIKey of 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is CSKJPNBZHCWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-5-13-15(17-4)18-10-19-16(13)20-12-8-7-11(3)21(9-12)14(22)6-2/h5-6,10-12H,1-2,7-9H2,3-4H3,(H2,17,18,19,20).
What are the key properties of 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-ethenyl-6-(methylamino)pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156739122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).