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

C46H50N10O4 — CID 158234565

IUPAC1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
InChIInChI=1S/2C23H25N5O2/c2*1-6-18(29)10-17-9-14(2)7-8-19(17)26-22-16(4)13-25-23(28-22)27-20-11-21(30-5)24-12-15(20)3/h2*6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28)
InChIKeyGEUNEJQBCDTVDY-UHFFFAOYSA-N
MW806.97 g/mol
LogP9.18
Rot. Bonds16

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

1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 158234565) has the molecular formula C46H50N10O4 and a molecular weight of 806.97 g/mol. Its IUPAC name is 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
PubChem CID158234565
Molecular FormulaC46H50N10O4
Molecular Weight806.97 g/mol
Exact Mass806.40
IUPAC Name1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
InChIInChI=1S/2C23H25N5O2/c2*1-6-18(29)10-17-9-14(2)7-8-19(17)26-22-16(4)13-25-23(28-22)27-20-11-21(30-5)24-12-15(20)3/h2*6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28)
InChIKeyGEUNEJQBCDTVDY-UHFFFAOYSA-N
XLogP9.18
TPSA178.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.97
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

[3-[[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137658852
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]-3-[(2-methoxy-5-methylpyridin-4-yl)-[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 124086958
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]-3-[N-[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2-(prop-2-enoylamino)anilino]propanamide
CID 124086962
1-[2-[[2-[[4-Methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 146688567
1-[4-Fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 147678550
1-[2-[[2-[(2-Methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one
CID 147919274
1-[2-Fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 148742082
1-[5-Fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 148871506
1-[2-[[2-[(5-Fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 149527670
1-[2-[[2-[[5-(Fluoromethyl)-2-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 157742155
1-[4-Fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 158281367
2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
CID 158894500

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 158234565) is 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.
What is the InChIKey of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The InChIKey is GEUNEJQBCDTVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N5O2/c2*1-6-18(29)10-17-9-14(2)7-8-19(17)26-22-16(4)13-25-23(28-22)27-20-11-21(30-5)24-12-15(20)3/h2*6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28).
What are the key properties of 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 806.97 g/mol, XLogP of 9.18, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 158234565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).