1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C21H21N5O2 — CID 147927899

IUPAC1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C
InChIInChI=1S/C21H21N5O2/c1-4-17(27)9-15-7-5-6-8-19(15)25-20-14(2)11-23-21(26-20)24-16-10-18(28-3)13-22-12-16/h4-8,10-13H,1,9H2,2-3H3,(H2,23,24,25,26)
InChIKeyIJHCMGSAYIYBPO-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.97
Rot. Bonds8

About 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 147927899) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID147927899
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C
InChIInChI=1S/C21H21N5O2/c1-4-17(27)9-15-7-5-6-8-19(15)25-20-14(2)11-23-21(26-20)24-16-10-18(28-3)13-22-12-16/h4-8,10-13H,1,9H2,2-3H3,(H2,23,24,25,26)
InChIKeyIJHCMGSAYIYBPO-UHFFFAOYSA-N
XLogP3.97
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one with MolForge

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Related Compounds

1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 148917230
1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159903404
1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 158102032
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 158159147
1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 152952905
N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide
CID 87055766
1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one
CID 89432434
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
1-[5-methyl-2-[[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147891165
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 147927899) is 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C.
What is the InChIKey of 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is IJHCMGSAYIYBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-4-17(27)9-15-7-5-6-8-19(15)25-20-14(2)11-23-21(26-20)24-16-10-18(28-3)13-22-12-16/h4-8,10-13H,1,9H2,2-3H3,(H2,23,24,25,26).
What are the key properties of 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 375.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 147927899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).