2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole

C30H22ClF3N6OS — CID 172694192

About 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole

2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole (PubChem CID 172694192) has the molecular formula C30H22ClF3N6OS and a molecular weight of 607.06 g/mol. Its IUPAC name is 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole
• PubChem CID: 172694192
• Molecular Formula: C30H22ClF3N6OS
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.12
• IUPAC Name: 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole
• SMILES: Fc1ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCc5cc6sc(Cl)cn6c5)nc4c3F)c2c1F
• InChI: InChI=1S/C30H22ClF3N6OS/c31-22-13-39-10-15(8-23(39)42-22)14-41-30-37-28-20(29(38-30)40-11-17-5-6-18(12-40)36-17)9-35-27(26(28)34)19-3-1-2-16-4-7-21(32)25(33)24(16)19/h1-4,7-10,13,17-18,36H,5-6,11-12,14H2/t17-,18+
• InChIKey: CCCSWVQQFATDPK-HDICACEKSA-N
• XLogP: 6.75
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole?

The IUPAC name of 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole (CID 172694192) is 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole.

What is the SMILES notation for 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole?

The canonical SMILES for 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole is Fc1ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCc5cc6sc(Cl)cn6c5)nc4c3F)c2c1F.

What is the InChIKey of 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole?

The InChIKey is CCCSWVQQFATDPK-HDICACEKSA-N. The full InChI is InChI=1S/C30H22ClF3N6OS/c31-22-13-39-10-15(8-23(39)42-22)14-41-30-37-28-20(29(38-30)40-11-17-5-6-18(12-40)36-17)9-35-27(26(28)34)19-3-1-2-16-4-7-21(32)25(33)24(16)19/h1-4,7-10,13,17-18,36H,5-6,11-12,14H2/t17-,18+.

What are the key properties of 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole?

2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole has a molecular weight of 607.06 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole is sourced from PubChem (CID 172694192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).