4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H28FN5O3 — CID 166139971

About 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166139971) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166139971
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CC1CN(c2nc(OC3=C4CCCN4CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCO1
• InChI: InChI=1S/C29H28FN5O3/c1-17-16-35(11-12-37-17)28-22-15-31-26(21-14-19(36)13-18-5-2-3-6-20(18)21)25(30)27(22)32-29(33-28)38-24-8-10-34-9-4-7-23(24)34/h2-3,5-6,13-15,17,36H,4,7-12,16H2,1H3
• InChIKey: QVQDJQDAKGRVHB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166139971) is 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CC1CN(c2nc(OC3=C4CCCN4CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCO1.

What is the InChIKey of 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is QVQDJQDAKGRVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-17-16-35(11-12-37-17)28-22-15-31-26(21-14-19(36)13-18-5-2-3-6-20(18)21)25(30)27(22)32-29(33-28)38-24-8-10-34-9-4-7-23(24)34/h2-3,5-6,13-15,17,36H,4,7-12,16H2,1H3.

What are the key properties of 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 513.57 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-4-(2-methylmorpholin-4-yl)-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).