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

C21H25N5O2 — CID 118386530

IUPAC3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CC(C(Nc2cc(-c3ccccn3)c[nH]c2=O)C2CC2)C1
InChIInChI=1S/C21H25N5O2/c22-8-3-5-19(27)26-12-16(13-26)20(14-6-7-14)25-18-10-15(11-24-21(18)28)17-4-1-2-9-23-17/h1-5,9-11,14,16,20,25H,6-8,12-13,22H2,(H,24,28)/b5-3+
InChIKeyMKMAJEAZDYXHAX-HWKANZROSA-N
MW379.46 g/mol
LogP1.60
Rot. Bonds7

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

3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one (PubChem CID 118386530) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one
PubChem CID118386530
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CC(C(Nc2cc(-c3ccccn3)c[nH]c2=O)C2CC2)C1
InChIInChI=1S/C21H25N5O2/c22-8-3-5-19(27)26-12-16(13-26)20(14-6-7-14)25-18-10-15(11-24-21(18)28)17-4-1-2-9-23-17/h1-5,9-11,14,16,20,25H,6-8,12-13,22H2,(H,24,28)/b5-3+
InChIKeyMKMAJEAZDYXHAX-HWKANZROSA-N
XLogP1.60
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251286
3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251558
3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 118511245
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
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-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391
3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123960746
3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118386501
3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123940563
5-(4-methoxy-2-pyridinyl)-3-[1-(1-prop-2-enoylazetidin-3-yl)ethylamino]-1H-pyridin-2-one
CID 118251400
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-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251027

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one (CID 118386530) is 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one is NC/C=C/C(=O)N1CC(C(Nc2cc(-c3ccccn3)c[nH]c2=O)C2CC2)C1.
What is the InChIKey of 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one?
The InChIKey is MKMAJEAZDYXHAX-HWKANZROSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-8-3-5-19(27)26-12-16(13-26)20(14-6-7-14)25-18-10-15(11-24-21(18)28)17-4-1-2-9-23-17/h1-5,9-11,14,16,20,25H,6-8,12-13,22H2,(H,24,28)/b5-3+.
What are the key properties of 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one?
3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-cyclopropylmethyl]amino]-5-pyridin-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 118386530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).