1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C19H23N5O — CID 132764396

IUPAC1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Cc2cc(Nc3ncccc3C)ncn2)C1
InChIInChI=1S/C19H23N5O/c1-3-18(25)24-9-5-7-15(12-24)10-16-11-17(22-13-21-16)23-19-14(2)6-4-8-20-19/h3-4,6,8,11,13,15H,1,5,7,9-10,12H2,2H3,(H,20,21,22,23)
InChIKeyULKZROMPDVUJQR-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.89
Rot. Bonds5

About 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132764396) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID132764396
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Cc2cc(Nc3ncccc3C)ncn2)C1
InChIInChI=1S/C19H23N5O/c1-3-18(25)24-9-5-7-15(12-24)10-16-11-17(22-13-21-16)23-19-14(2)6-4-8-20-19/h3-4,6,8,11,13,15H,1,5,7,9-10,12H2,2H3,(H,20,21,22,23)
InChIKeyULKZROMPDVUJQR-UHFFFAOYSA-N
XLogP2.89
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766486
N-(3-methyl-2-pyridinyl)-6-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 110270079
3-(1-methylpyrazol-4-yl)-1-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147335
6-[[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]-N-(3-methyl-2-pyridinyl)pyrimidin-4-amine
CID 124940637
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766568
(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766834
(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 132766505
2-hydroxy-1-[3-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 110269085
(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132766074
2-chloro-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 175655158
tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 95843275
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 132764396) is 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Cc2cc(Nc3ncccc3C)ncn2)C1.
What is the InChIKey of 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ULKZROMPDVUJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-18(25)24-9-5-7-15(12-24)10-16-11-17(22-13-21-16)23-19-14(2)6-4-8-20-19/h3-4,6,8,11,13,15H,1,5,7,9-10,12H2,2H3,(H,20,21,22,23).
What are the key properties of 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 337.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132764396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).