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

C20H26N6O3 — CID 118251290

IUPAC5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CNC(C)C)C3)c2)ncn1
InChIInChI=1S/C20H26N6O3/c1-13(2)21-6-4-5-19(27)26-10-15(11-26)25-17-7-14(9-22-20(17)28)16-8-18(29-3)24-12-23-16/h4-5,7-9,12-13,15,21,25H,6,10-11H2,1-3H3,(H,22,28)/b5-4+
InChIKeyRHTXUOXRALHISP-SNAWJCMRSA-N
MW398.47 g/mol
LogP1.02
Rot. Bonds8

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

5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 118251290) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID118251290
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CNC(C)C)C3)c2)ncn1
InChIInChI=1S/C20H26N6O3/c1-13(2)21-6-4-5-19(27)26-10-15(11-26)25-17-7-14(9-22-20(17)28)16-8-18(29-3)24-12-23-16/h4-5,7-9,12-13,15,21,25H,6,10-11H2,1-3H3,(H,22,28)/b5-4+
InChIKeyRHTXUOXRALHISP-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123940563
3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 118251480
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 123694858
3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123960746
3-[[1-(4-aminobut-2-enoyl)azetidin-3-yl]-methylamino]-5-(6-methoxypyrimidin-4-yl)-1H-pyridin-2-one
CID 123163588
5-(4-methoxy-2-pyridinyl)-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 118251431
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251158
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391
3-[cyclopropylmethyl(methyl)amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 144894285

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one (CID 118251290) is 5-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CNC(C)C)C3)c2)ncn1.
What is the InChIKey of 5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is RHTXUOXRALHISP-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-13(2)21-6-4-5-19(27)26-10-15(11-26)25-17-7-14(9-22-20(17)28)16-8-18(29-3)24-12-23-16/h4-5,7-9,12-13,15,21,25H,6,10-11H2,1-3H3,(H,22,28)/b5-4+.
What are the key properties of 5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
5-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 118251290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).