4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C33H38F2N6O2 — CID 175635049

About 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 175635049) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 175635049
• Molecular Formula: C33H38F2N6O2
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.30
• IUPAC Name: 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5CN)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
• InChI: InChI=1S/C33H38F2N6O2/c1-3-23-26(34)8-7-20-12-22(42)13-24(27(20)23)29-28(35)30-25(16-37-29)31(41-11-4-6-21(41)15-36)39-32(38-30)43-18-33-9-5-10-40(33)17-19(2)14-33/h7-8,12-13,16,19,21,42H,3-6,9-11,14-15,17-18,36H2,1-2H3/t19-,21+,33+/m1/s1
• InChIKey: OGCNDUOLFFADGX-WRDWMWDCSA-N
• XLogP: 5.57
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 175635049) is 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5CN)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is OGCNDUOLFFADGX-WRDWMWDCSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-3-23-26(34)8-7-20-12-22(42)13-24(27(20)23)29-28(35)30-25(16-37-29)31(41-11-4-6-21(41)15-36)39-32(38-30)43-18-33-9-5-10-40(33)17-19(2)14-33/h7-8,12-13,16,19,21,42H,3-6,9-11,14-15,17-18,36H2,1-2H3/t19-,21+,33+/m1/s1.

What are the key properties of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 588.70 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175635049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).