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

C21H25N5O2 — CID 118250847

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C21H25N5O2/c22-7-1-2-20(27)25-13-18(14-25)26(12-15-3-4-15)19-10-17(11-24-21(19)28)16-5-8-23-9-6-16/h1-2,5-6,8-11,15,18H,3-4,7,12-14,22H2,(H,24,28)/b2-1+
InChIKeyKRLBXEPTAQCGQN-OWOJBTEDSA-N
MW379.46 g/mol
LogP1.38
Rot. Bonds7

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

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118250847) 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-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118250847
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-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C21H25N5O2/c22-7-1-2-20(27)25-13-18(14-25)26(12-15-3-4-15)19-10-17(11-24-21(19)28)16-5-8-23-9-6-16/h1-2,5-6,8-11,15,18H,3-4,7,12-14,22H2,(H,24,28)/b2-1+
InChIKeyKRLBXEPTAQCGQN-OWOJBTEDSA-N
XLogP1.38
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250783
3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123141950
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250950
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046
3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 154128045
3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123612260
3-[cyclopropylmethyl-[(3R)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 123289487
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 118250927
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-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one
CID 123277773
3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 154191363
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251421

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118250847) is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-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-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one is NC/C=C/C(=O)N1CC(N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is KRLBXEPTAQCGQN-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-7-1-2-20(27)25-13-18(14-25)26(12-15-3-4-15)19-10-17(11-24-21(19)28)16-5-8-23-9-6-16/h1-2,5-6,8-11,15,18H,3-4,7,12-14,22H2,(H,24,28)/b2-1+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 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-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118250847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).