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

C21H25N5O2 — CID 118511245

IUPAC3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC(C(Nc2cc(-c3cc(NC)ccn3)c[nH]c2=O)C2CC2)C1
InChIInChI=1S/C21H25N5O2/c1-3-19(27)26-11-15(12-26)20(13-4-5-13)25-18-8-14(10-24-21(18)28)17-9-16(22-2)6-7-23-17/h3,6-10,13,15,20,25H,1,4-5,11-12H2,2H3,(H,22,23)(H,24,28)
InChIKeyJCWGGHJGLDSWAF-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.31
Rot. Bonds7

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

3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one (PubChem CID 118511245) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
PubChem CID118511245
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC(C(Nc2cc(-c3cc(NC)ccn3)c[nH]c2=O)C2CC2)C1
InChIInChI=1S/C21H25N5O2/c1-3-19(27)26-11-15(12-26)20(13-4-5-13)25-18-8-14(10-24-21(18)28)17-9-16(22-2)6-7-23-17/h3,6-10,13,15,20,25H,1,4-5,11-12H2,2H3,(H,22,23)(H,24,28)
InChIKeyJCWGGHJGLDSWAF-UHFFFAOYSA-N
XLogP2.31
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one with MolForge

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Related Compounds

5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 118251053
3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118386501
5-(4-methoxy-2-pyridinyl)-3-[1-(1-prop-2-enoylazetidin-3-yl)ethylamino]-1H-pyridin-2-one
CID 118251400
3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one
CID 118386530
5-(4-methoxy-2-pyridinyl)-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 118251431
3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251558
5-(2-ethylpyrimidin-4-yl)-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 152986961
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 118250927
5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one
CID 118251466
3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 154191363
3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251286
3-[(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251452

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one (CID 118511245) is 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one is C=CC(=O)N1CC(C(Nc2cc(-c3cc(NC)ccn3)c[nH]c2=O)C2CC2)C1.
What is the InChIKey of 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one?
The InChIKey is JCWGGHJGLDSWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-19(27)26-11-15(12-26)20(13-4-5-13)25-18-8-14(10-24-21(18)28)17-9-16(22-2)6-7-23-17/h3,6-10,13,15,20,25H,1,4-5,11-12H2,2H3,(H,22,23)(H,24,28).
What are the key properties of 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one?
3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118511245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).