1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

C20H20N8O — CID 151572028

IUPAC1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C)n4)nc3)n2)C1
InChIInChI=1S/C20H20N8O/c1-3-19(29)28-11-15(12-28)25-18-10-21-9-16(26-18)14-7-22-20(23-8-14)27-17-6-4-5-13(2)24-17/h3-10,15H,1,11-12H2,2H3,(H,25,26)(H,22,23,24,27)
InChIKeyQEQNNNIWUVRTRZ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.19
Rot. Bonds6

About 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 151572028) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID151572028
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C)n4)nc3)n2)C1
InChIInChI=1S/C20H20N8O/c1-3-19(29)28-11-15(12-28)25-18-10-21-9-16(26-18)14-7-22-20(23-8-14)27-17-6-4-5-13(2)24-17/h3-10,15H,1,11-12H2,2H3,(H,25,26)(H,22,23,24,27)
InChIKeyQEQNNNIWUVRTRZ-UHFFFAOYSA-N
XLogP2.19
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150844827
(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 155098031
1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 151568940
3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one
CID 118511243
3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
CID 159384220
1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150362662
[(3S)-3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95814602
[(3S)-3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95821107
2-(dimethylamino)-1-[3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110252918
[3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110255878
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391
1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 155667178

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 151572028) is 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C)n4)nc3)n2)C1.
What is the InChIKey of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is QEQNNNIWUVRTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-3-19(29)28-11-15(12-28)25-18-10-21-9-16(26-18)14-7-22-20(23-8-14)27-17-6-4-5-13(2)24-17/h3-10,15H,1,11-12H2,2H3,(H,25,26)(H,22,23,24,27).
What are the key properties of 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 388.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151572028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).