(1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one

C29H27N9O2 — CID 164561721

About (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one

(1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 164561721) has the molecular formula C29H27N9O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

• Compound Name: (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one
• PubChem CID: 164561721
• Molecular Formula: C29H27N9O2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one
• SMILES: Cc1cc(Nc2ncnc3ccc(N4C(=O)/C(=C/CN(C)C)[C@@H]5C[C@@H]54)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C29H27N9O2/c1-17-12-18(4-6-24(17)40-19-8-11-37-26(13-19)31-16-33-37)34-28-27-22(30-15-32-28)5-7-25(35-27)38-23-14-21(23)20(29(38)39)9-10-36(2)3/h4-9,11-13,15-16,21,23H,10,14H2,1-3H3,(H,30,32,34)/b20-9+/t21-,23-/m0/s1
• InChIKey: IJUOQIPCTHLJDZ-VTWRRCGKSA-N
• XLogP: 4.13
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one?

The IUPAC name of (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one (CID 164561721) is (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one.

What is the SMILES notation for (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one?

The canonical SMILES for (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one is Cc1cc(Nc2ncnc3ccc(N4C(=O)/C(=C/CN(C)C)[C@@H]5C[C@@H]54)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one?

The InChIKey is IJUOQIPCTHLJDZ-VTWRRCGKSA-N. The full InChI is InChI=1S/C29H27N9O2/c1-17-12-18(4-6-24(17)40-19-8-11-37-26(13-19)31-16-33-37)34-28-27-22(30-15-32-28)5-7-25(35-27)38-23-14-21(23)20(29(38)39)9-10-36(2)3/h4-9,11-13,15-16,21,23H,10,14H2,1-3H3,(H,30,32,34)/b20-9+/t21-,23-/m0/s1.

What are the key properties of (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one?

(1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 533.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4E,5S)-4-[2-(dimethylamino)ethylidene]-2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 164561721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).