3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one

C20H24N6O2 — CID 118251024

IUPAC3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC(N(CC2CC2)c2cc(-c3cc(NC)ncn3)c[nH]c2=O)C1
InChIInChI=1S/C20H24N6O2/c1-3-19(27)25-10-15(11-25)26(9-13-4-5-13)17-6-14(8-22-20(17)28)16-7-18(21-2)24-12-23-16/h3,6-8,12-13,15H,1,4-5,9-11H2,2H3,(H,22,28)(H,21,23,24)
InChIKeyPYCJDFYWHMGOFE-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.49
Rot. Bonds7

About 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one

3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one (PubChem CID 118251024) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one
PubChem CID118251024
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC(N(CC2CC2)c2cc(-c3cc(NC)ncn3)c[nH]c2=O)C1
InChIInChI=1S/C20H24N6O2/c1-3-19(27)25-10-15(11-25)26(9-13-4-5-13)17-6-14(8-22-20(17)28)16-7-18(21-2)24-12-23-16/h3,6-8,12-13,15H,1,4-5,9-11H2,2H3,(H,22,28)(H,21,23,24)
InChIKeyPYCJDFYWHMGOFE-UHFFFAOYSA-N
XLogP1.49
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 154128045
4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one
CID 118250978
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-[(1-prop-2-enoylazetidin-3-yl)-propylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 118250867
3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 154191363
3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrimidin-4-yl)-1H-pyridin-2-one
CID 118250975
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-[(1-prop-2-enoylazetidin-3-yl)-propylamino]-5-pyrazin-2-yl-1H-pyridin-2-one
CID 118251210
3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251228
5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one
CID 118251466
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-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrazin-2-yl-1H-pyridin-2-one
CID 118251129

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one (CID 118251024) is 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one is C=CC(=O)N1CC(N(CC2CC2)c2cc(-c3cc(NC)ncn3)c[nH]c2=O)C1.
What is the InChIKey of 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one?
The InChIKey is PYCJDFYWHMGOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-3-19(27)25-10-15(11-25)26(9-13-4-5-13)17-6-14(8-22-20(17)28)16-7-18(21-2)24-12-23-16/h3,6-8,12-13,15H,1,4-5,9-11H2,2H3,(H,22,28)(H,21,23,24).
What are the key properties of 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one?
3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one has a molecular weight of 380.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118251024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).