(E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one

C31H31FN10O2 — CID 166029186

About (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one (PubChem CID 166029186) has the molecular formula C31H31FN10O2 and a molecular weight of 594.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
• PubChem CID: 166029186
• Molecular Formula: C31H31FN10O2
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.26
• IUPAC Name: (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(C4=C[C@H](C)N(C(=O)/C=C/CN(C)C)CC4)nc23)c1F
• InChI: InChI=1S/C31H31FN10O2/c1-19-14-21(9-12-41(19)27(43)6-5-11-40(3)4)30-33-16-24-29(39-30)31(36-17-34-24)38-23-7-8-25(20(2)28(23)32)44-22-10-13-42-26(15-22)35-18-37-42/h5-8,10,13-19H,9,11-12H2,1-4H3,(H,34,36,38)/b6-5+/t19-/m0/s1
• InChIKey: MCBRYKNQXVEXBT-UEKDZROGSA-N
• XLogP: 4.57
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one (CID 166029186) is (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(C4=C[C@H](C)N(C(=O)/C=C/CN(C)C)CC4)nc23)c1F.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?

The InChIKey is MCBRYKNQXVEXBT-UEKDZROGSA-N. The full InChI is InChI=1S/C31H31FN10O2/c1-19-14-21(9-12-41(19)27(43)6-5-11-40(3)4)30-33-16-24-29(39-30)31(36-17-34-24)38-23-7-8-25(20(2)28(23)32)44-22-10-13-42-26(15-22)35-18-37-42/h5-8,10,13-19H,9,11-12H2,1-4H3,(H,34,36,38)/b6-5+/t19-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one has a molecular weight of 594.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(6S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 166029186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).