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

C20H26N6O2 — CID 118251480

IUPAC3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
SMILESCC(C)NC/C=C/C(=O)N1CC(CNc2cc(-c3ccncn3)c[nH]c2=O)C1
InChIInChI=1S/C20H26N6O2/c1-14(2)22-6-3-4-19(27)26-11-15(12-26)9-23-18-8-16(10-24-20(18)28)17-5-7-21-13-25-17/h3-5,7-8,10,13-15,22-23H,6,9,11-12H2,1-2H3,(H,24,28)/b4-3+
InChIKeyDTBRRSMBTBYVAX-ONEGZZNKSA-N
MW382.47 g/mol
LogP1.26
Rot. Bonds8

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

3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one (PubChem CID 118251480) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
PubChem CID118251480
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
SMILESCC(C)NC/C=C/C(=O)N1CC(CNc2cc(-c3ccncn3)c[nH]c2=O)C1
InChIInChI=1S/C20H26N6O2/c1-14(2)22-6-3-4-19(27)26-11-15(12-26)9-23-18-8-16(10-24-20(18)28)17-5-7-21-13-25-17/h3-5,7-8,10,13-15,22-23H,6,9,11-12H2,1-2H3,(H,24,28)/b4-3+
InChIKeyDTBRRSMBTBYVAX-ONEGZZNKSA-N
XLogP1.26
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123960746
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
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
3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one
CID 118386530
3-[(1-prop-2-enoylazetidin-3-yl)-propylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 118250867
5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
CID 118250833
3-[cyclopropylmethyl(methyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one;(E)-4-(propan-2-ylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 144894259
3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251101
3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123247401
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251173
3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123798381

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one (CID 118251480) is 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one is CC(C)NC/C=C/C(=O)N1CC(CNc2cc(-c3ccncn3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The InChIKey is DTBRRSMBTBYVAX-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14(2)22-6-3-4-19(27)26-11-15(12-26)9-23-18-8-16(10-24-20(18)28)17-5-7-21-13-25-17/h3-5,7-8,10,13-15,22-23H,6,9,11-12H2,1-2H3,(H,24,28)/b4-3+.
What are the key properties of 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one has a molecular weight of 382.47 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).