3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

C23H30N6O2 — CID 154128045

About 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 154128045) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• PubChem CID: 154128045
• Molecular Formula: C23H30N6O2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• SMILES: CNCC=CC(=O)N1CC(N(CC2CC2)c2cc(-c3ccnc(NC)c3)c[nH]c2=O)C1
• InChI: InChI=1S/C23H30N6O2/c1-24-8-3-4-22(30)28-14-19(15-28)29(13-16-5-6-16)20-10-18(12-27-23(20)31)17-7-9-26-21(11-17)25-2/h3-4,7,9-12,16,19,24H,5-6,8,13-15H2,1-2H3,(H,25,26)(H,27,31)
• InChIKey: SXDQKKUPYWZCJP-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	1.68
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-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 154128045) is 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The canonical SMILES for 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is CNCC=CC(=O)N1CC(N(CC2CC2)c2cc(-c3ccnc(NC)c3)c[nH]c2=O)C1.

What is the InChIKey of 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The InChIKey is SXDQKKUPYWZCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-24-8-3-4-22(30)28-14-19(15-28)29(13-16-5-6-16)20-10-18(12-27-23(20)31)17-7-9-26-21(11-17)25-2/h3-4,7,9-12,16,19,24H,5-6,8,13-15H2,1-2H3,(H,25,26)(H,27,31).

What are the key properties of 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 422.53 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 154128045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).