4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C27H29F3N8OS — CID 176992050

About 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 176992050) has the molecular formula C27H29F3N8OS and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 176992050
• Molecular Formula: C27H29F3N8OS
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.21
• IUPAC Name: 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CN1CCCC1COc1nc(N2CC3CCC(C(F)F)(C2)N3)c2cnc(-c3ccc(F)c4sc(N)nc34)cc2n1
• InChI: InChI=1S/C27H29F3N8OS/c1-37-8-2-3-15(37)12-39-26-33-20-9-19(16-4-5-18(28)22-21(16)34-25(31)40-22)32-10-17(20)23(35-26)38-11-14-6-7-27(13-38,36-14)24(29)30/h4-5,9-10,14-15,24,36H,2-3,6-8,11-13H2,1H3,(H2,31,34)
• InChIKey: SSYAXJCCOQJGTQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 176992050) is 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN1CCCC1COc1nc(N2CC3CCC(C(F)F)(C2)N3)c2cnc(-c3ccc(F)c4sc(N)nc34)cc2n1.

What is the InChIKey of 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is SSYAXJCCOQJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8OS/c1-37-8-2-3-15(37)12-39-26-33-20-9-19(16-4-5-18(28)22-21(16)34-25(31)40-22)32-10-17(20)23(35-26)38-11-14-6-7-27(13-38,36-14)24(29)30/h4-5,9-10,14-15,24,36H,2-3,6-8,11-13H2,1H3,(H2,31,34).

What are the key properties of 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 570.65 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 176992050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).