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

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

3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one (PubChem CID 118250927) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name	3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
PubChem CID	118250927
Molecular Formula	C23H30N6O2
Molecular Weight	422.53 g/mol
Exact Mass	422.24
IUPAC Name	3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
SMILES	CNC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3cc(NC)ccn3)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)21-10-17(12-27-23(21)31)20-11-18(25-2)7-9-26-20/h3-4,7,9-12,16,19,24H,5-6,8,13-15H2,1-2H3,(H,25,26)(H,27,31)/b4-3+
InChIKey	OPPVGGCGAILYPA-ONEGZZNKSA-N
XLogP	1.68
TPSA	93.36 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one (CID 118250927) is 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)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-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one?

The canonical SMILES for 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one is CNC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3cc(NC)ccn3)c[nH]c2=O)C1.

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

The InChIKey is OPPVGGCGAILYPA-ONEGZZNKSA-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)21-10-17(12-27-23(21)31)20-11-18(25-2)7-9-26-20/h3-4,7,9-12,16,19,24H,5-6,8,13-15H2,1-2H3,(H,25,26)(H,27,31)/b4-3+.

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

3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-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-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).