5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one

C20H26N6O3 — CID 118250889

IUPAC5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
SMILESCOc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CNC(C)C)C3)c2)n1
InChIInChI=1S/C20H26N6O3/c1-13(2)22-6-4-5-19(27)26-11-15(12-26)24-16-7-14(8-23-20(16)28)17-9-21-10-18(25-17)29-3/h4-5,7-10,13,15,22,24H,6,11-12H2,1-3H3,(H,23,28)/b5-4+
InChIKeyUDWZCLURZLAPNX-SNAWJCMRSA-N
MW398.47 g/mol
LogP1.02
Rot. Bonds8

About 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one

5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 118250889) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID118250889
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
SMILESCOc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CNC(C)C)C3)c2)n1
InChIInChI=1S/C20H26N6O3/c1-13(2)22-6-4-5-19(27)26-11-15(12-26)24-16-7-14(8-23-20(16)28)17-9-21-10-18(25-17)29-3/h4-5,7-10,13,15,22,24H,6,11-12H2,1-3H3,(H,23,28)/b5-4+
InChIKeyUDWZCLURZLAPNX-SNAWJCMRSA-N
XLogP1.02
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one (CID 118250889) is 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one is COc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CNC(C)C)C3)c2)n1.
What is the InChIKey of 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is UDWZCLURZLAPNX-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-13(2)22-6-4-5-19(27)26-11-15(12-26)24-16-7-14(8-23-20(16)28)17-9-21-10-18(25-17)29-3/h4-5,7-10,13,15,22,24H,6,11-12H2,1-3H3,(H,23,28)/b5-4+.
What are the key properties of 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one has a molecular weight of 398.47 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxypyrazin-2-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 118250889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).