7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

C29H25FN8O4 — CID 171106045

About 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106045) has the molecular formula C29H25FN8O4 and a molecular weight of 568.57 g/mol. Its IUPAC name is 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106045
• Molecular Formula: C29H25FN8O4
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.20
• IUPAC Name: 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• SMILES: COc1nc(NCc2c[nH]c3ncccc23)c2c(=O)oc(-c3cc(O)cc4ccc(F)c(/C(N)=C/NN)c34)c(C)c2n1
• InChI: InChI=1S/C29H25FN8O4/c1-13-24-23(27(38-29(37-24)41-2)35-11-15-10-34-26-17(15)4-3-7-33-26)28(40)42-25(13)18-9-16(39)8-14-5-6-19(30)22(21(14)18)20(31)12-36-32/h3-10,12,36,39H,11,31-32H2,1-2H3,(H,33,34)(H,35,37,38)/b20-12-
• InChIKey: CRSFZTFTBZGEDE-NDENLUEZSA-N
• XLogP: 3.77
• TPSA: 190.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (CID 171106045) is 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is COc1nc(NCc2c[nH]c3ncccc23)c2c(=O)oc(-c3cc(O)cc4ccc(F)c(/C(N)=C/NN)c34)c(C)c2n1.

What is the InChIKey of 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is CRSFZTFTBZGEDE-NDENLUEZSA-N. The full InChI is InChI=1S/C29H25FN8O4/c1-13-24-23(27(38-29(37-24)41-2)35-11-15-10-34-26-17(15)4-3-7-33-26)28(40)42-25(13)18-9-16(39)8-14-5-6-19(30)22(21(14)18)20(31)12-36-32/h3-10,12,36,39H,11,31-32H2,1-2H3,(H,33,34)(H,35,37,38)/b20-12-.

What are the key properties of 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 568.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-[(Z)-1-amino-2-hydrazinylethenyl]-7-fluoro-3-hydroxynaphthalen-1-yl]-2-methoxy-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).