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

C22H22FN5O2 — CID 148871506

IUPAC1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
InChIInChI=1S/C22H22FN5O2/c1-5-17(29)9-15-8-16(23)6-7-18(15)26-21-14(3)12-25-22(28-21)27-19-10-20(30-4)24-11-13(19)2/h5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28)
InChIKeyPBGPSPFHUQJHPX-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.42
Rot. Bonds8

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

1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 148871506) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID148871506
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C
InChIInChI=1S/C22H22FN5O2/c1-5-17(29)9-15-8-16(23)6-7-18(15)26-21-14(3)12-25-22(28-21)27-19-10-20(30-4)24-11-13(19)2/h5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28)
InChIKeyPBGPSPFHUQJHPX-UHFFFAOYSA-N
XLogP4.42
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 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) is 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.
What is the InChIKey of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is PBGPSPFHUQJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-5-17(29)9-15-8-16(23)6-7-18(15)26-21-14(3)12-25-22(28-21)27-19-10-20(30-4)24-11-13(19)2/h5-8,10-12H,1,9H2,2-4H3,(H2,24,25,26,27,28).
What are the key properties of 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 407.45 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 148871506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).