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

C23H30N6O2 — CID 118251129

IUPAC3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one
SMILESCC(C)NC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3cnccn3)c[nH]c2=O)C1
InChIInChI=1S/C23H30N6O2/c1-16(2)25-7-3-4-22(30)28-14-19(15-28)29(13-17-5-6-17)21-10-18(11-27-23(21)31)20-12-24-8-9-26-20/h3-4,8-12,16-17,19,25H,5-7,13-15H2,1-2H3,(H,27,31)/b4-3+
InChIKeyLHNVNQLEMVXINJ-ONEGZZNKSA-N
MW422.53 g/mol
LogP1.81
Rot. Bonds9

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

3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one (PubChem CID 118251129) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one
PubChem CID118251129
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one
SMILESCC(C)NC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3cnccn3)c[nH]c2=O)C1
InChIInChI=1S/C23H30N6O2/c1-16(2)25-7-3-4-22(30)28-14-19(15-28)29(13-17-5-6-17)21-10-18(11-27-23(21)31)20-12-24-8-9-26-20/h3-4,8-12,16-17,19,25H,5-7,13-15H2,1-2H3,(H,27,31)/b4-3+
InChIKeyLHNVNQLEMVXINJ-ONEGZZNKSA-N
XLogP1.81
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one (CID 118251129) is 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one is CC(C)NC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3cnccn3)c[nH]c2=O)C1.
What is the InChIKey of 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one?
The InChIKey is LHNVNQLEMVXINJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16(2)25-7-3-4-22(30)28-14-19(15-28)29(13-17-5-6-17)21-10-18(11-27-23(21)31)20-12-24-8-9-26-20/h3-4,8-12,16-17,19,25H,5-7,13-15H2,1-2H3,(H,27,31)/b4-3+.
What are the key properties of 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one?
3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one has a molecular weight of 422.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).