2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine

C38H38F2N6O2 — CID 171614157

About 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine

2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 171614157) has the molecular formula C38H38F2N6O2 and a molecular weight of 648.76 g/mol. Its IUPAC name is 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
• PubChem CID: 171614157
• Molecular Formula: C38H38F2N6O2
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.30
• IUPAC Name: 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CC[C@@H](COC7CC7)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C38H38F2N6O2/c1-3-28-31(39)12-7-23-5-4-6-29(32(23)28)34-33(40)35-30(16-41-34)36(45-18-24-8-9-25(19-45)42-24)44-37(43-35)48-21-38-14-13-26(20-47-27-10-11-27)46(38)17-22(2)15-38/h1,4-7,12,16,24-27,42H,2,8-11,13-15,17-21H2/t24-,25+,26-,38-/m0/s1
• InChIKey: KDAFKBALLQMJNR-GRHKJXJJSA-N
• XLogP: 5.77
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The IUPAC name of 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (CID 171614157) is 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CC[C@@H](COC7CC7)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The InChIKey is KDAFKBALLQMJNR-GRHKJXJJSA-N. The full InChI is InChI=1S/C38H38F2N6O2/c1-3-28-31(39)12-7-23-5-4-6-29(32(23)28)34-33(40)35-30(16-41-34)36(45-18-24-8-9-25(19-45)42-24)44-37(43-35)48-21-38-14-13-26(20-47-27-10-11-27)46(38)17-22(2)15-38/h1,4-7,12,16,24-27,42H,2,8-11,13-15,17-21H2/t24-,25+,26-,38-/m0/s1.

What are the key properties of 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 648.76 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-3-(cyclopropyloxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 171614157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).