4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C31H35F2N5O3 — CID 171650584

About 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650584) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650584
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5CC(F)C6)nc(N(CC)C5CC5)c4C3=O)c12
• InChI: InChI=1S/C31H35F2N5O3/c1-3-22-23(33)9-6-18-12-21(39)13-25(26(18)22)38-16-24-27(29(38)40)28(37(4-2)20-7-8-20)35-30(34-24)41-17-31-10-5-11-36(31)15-19(32)14-31/h6,9,12-13,19-20,39H,3-5,7-8,10-11,14-17H2,1-2H3
• InChIKey: ZZEMAXAWGSSDEO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650584) is 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5CC(F)C6)nc(N(CC)C5CC5)c4C3=O)c12.

What is the InChIKey of 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is ZZEMAXAWGSSDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-3-22-23(33)9-6-18-12-21(39)13-25(26(18)22)38-16-24-27(29(38)40)28(37(4-2)20-7-8-20)35-30(34-24)41-17-31-10-5-11-36(31)15-19(32)14-31/h6,9,12-13,19-20,39H,3-5,7-8,10-11,14-17H2,1-2H3.

What are the key properties of 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 563.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).