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

C24H32N6O2 — CID 154191363

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

3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one (PubChem CID 154191363) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
• PubChem CID: 154191363
• Molecular Formula: C24H32N6O2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.26
• IUPAC Name: 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
• SMILES: CNc1ccnc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)c2)c1
• InChI: InChI=1S/C24H32N6O2/c1-25-19-8-9-26-21(12-19)18-11-22(24(32)27-13-18)30(14-17-6-7-17)20-15-29(16-20)23(31)5-4-10-28(2)3/h4-5,8-9,11-13,17,20H,6-7,10,14-16H2,1-3H3,(H,25,26)(H,27,32)
• InChIKey: HJVABSOPJHASEM-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one (CID 154191363) is 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one.

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

The canonical SMILES for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one is CNc1ccnc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)C=CCN(C)C)C3)c2)c1.

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

The InChIKey is HJVABSOPJHASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-25-19-8-9-26-21(12-19)18-11-22(24(32)27-13-18)30(14-17-6-7-17)20-15-29(16-20)23(31)5-4-10-28(2)3/h4-5,8-9,11-13,17,20H,6-7,10,14-16H2,1-3H3,(H,25,26)(H,27,32).

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

3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one has a molecular weight of 436.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 154191363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).