3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one

C27H40N6O2 — CID 144894259

About 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one

3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 144894259) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
• PubChem CID: 144894259
• Molecular Formula: C27H40N6O2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.32
• IUPAC Name: 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
• SMILES: CC(C)NC/C=C/C(=O)N1CCCC1.CNc1cc(-c2c[nH]c(=O)c(N(C)CC3CC3)c2)ccn1
• InChI: InChI=1S/C16H20N4O.C11H20N2O/c1-17-15-8-12(5-6-18-15)13-7-14(16(21)19-9-13)20(2)10-11-3-4-11;1-10(2)12-7-5-6-11(14)13-8-3-4-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)(H,19,21);5-6,10,12H,3-4,7-9H2,1-2H3/b;6-5+
• InChIKey: XDZWLCGBTPRNKL-MXDQRGINSA-N
• XLogP: 3.49
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?

The IUPAC name of 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one (CID 144894259) is 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one.

What is the SMILES notation for 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?

The canonical SMILES for 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one is CC(C)NC/C=C/C(=O)N1CCCC1.CNc1cc(-c2c[nH]c(=O)c(N(C)CC3CC3)c2)ccn1.

What is the InChIKey of 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?

The InChIKey is XDZWLCGBTPRNKL-MXDQRGINSA-N. The full InChI is InChI=1S/C16H20N4O.C11H20N2O/c1-17-15-8-12(5-6-18-15)13-7-14(16(21)19-9-13)20(2)10-11-3-4-11;1-10(2)12-7-5-6-11(14)13-8-3-4-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)(H,19,21);5-6,10,12H,3-4,7-9H2,1-2H3/b;6-5+.

What are the key properties of 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?

3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 480.66 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 144894259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).