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

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

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106177) has the molecular formula C30H22FN5O4 and a molecular weight of 535.54 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name	7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one
PubChem CID	171106177
Molecular Formula	C30H22FN5O4
Molecular Weight	535.54 g/mol
Exact Mass	535.17
IUPAC Name	7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one
SMILES	C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5c[nH]c6ncc(C)cc56)nc(OC)nc4c3C)c12
InChI	InChI=1S/C30H22FN5O4/c1-5-19-22(31)7-6-16-9-18(37)10-21(23(16)19)26-15(3)25-24(29(38)40-26)28(36-30(35-25)39-4)34-13-17-12-33-27-20(17)8-14(2)11-32-27/h1,6-12,37H,13H2,2-4H3,(H,32,33)(H,34,35,36)
InChIKey	KOHRVDCZCMWECL-UHFFFAOYSA-N
XLogP	5.34
TPSA	126.16 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one (CID 171106177) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5c[nH]c6ncc(C)cc56)nc(OC)nc4c3C)c12.

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

The InChIKey is KOHRVDCZCMWECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O4/c1-5-19-22(31)7-6-16-9-18(37)10-21(23(16)19)26-15(3)25-24(29(38)40-26)28(36-30(35-25)39-4)34-13-17-12-33-27-20(17)8-14(2)11-32-27/h1,6-12,37H,13H2,2-4H3,(H,32,33)(H,34,35,36).

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

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 535.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).