5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one

C20H25N5O2 — CID 118251466

IUPAC5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one
SMILESC=CC(=O)N1CCC(N(C)c2cc(-c3ccnc(NC)c3)c[nH]c2=O)CC1
InChIInChI=1S/C20H25N5O2/c1-4-19(26)25-9-6-16(7-10-25)24(3)17-11-15(13-23-20(17)27)14-5-8-22-18(12-14)21-2/h4-5,8,11-13,16H,1,6-7,9-10H2,2-3H3,(H,21,22)(H,23,27)
InChIKeySKFQRRWNIYQKDH-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.09
Rot. Bonds5

About 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one

5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one (PubChem CID 118251466) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one
PubChem CID118251466
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one
SMILESC=CC(=O)N1CCC(N(C)c2cc(-c3ccnc(NC)c3)c[nH]c2=O)CC1
InChIInChI=1S/C20H25N5O2/c1-4-19(26)25-9-6-16(7-10-25)24(3)17-11-15(13-23-20(17)27)14-5-8-22-18(12-14)21-2/h4-5,8,11-13,16H,1,6-7,9-10H2,2-3H3,(H,21,22)(H,23,27)
InChIKeySKFQRRWNIYQKDH-UHFFFAOYSA-N
XLogP2.09
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one?
The IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one (CID 118251466) is 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one is C=CC(=O)N1CCC(N(C)c2cc(-c3ccnc(NC)c3)c[nH]c2=O)CC1.
What is the InChIKey of 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one?
The InChIKey is SKFQRRWNIYQKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-4-19(26)25-9-6-16(7-10-25)24(3)17-11-15(13-23-20(17)27)14-5-8-22-18(12-14)21-2/h4-5,8,11-13,16H,1,6-7,9-10H2,2-3H3,(H,21,22)(H,23,27).
What are the key properties of 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one?
5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one is sourced from PubChem (CID 118251466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).