7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one

C31H35F2N9O2S — CID 166533811

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 166533811) has the molecular formula C31H35F2N9O2S and a molecular weight of 635.75 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 166533811
• Molecular Formula: C31H35F2N9O2S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.26
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one
• SMILES: Nc1nc2c(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4c(=O)n3C3CCC3)ccc(F)c2s1
• InChI: InChI=1S/C31H35F2N9O2S/c32-16-11-31(9-2-10-41(31)12-16)15-44-30-38-25-22(27(39-30)40-13-17-5-6-18(14-40)35-17)28(43)42(19-3-1-4-19)26(37-25)20-7-8-21(33)24-23(20)36-29(34)45-24/h7-8,16-19,35H,1-6,9-15H2,(H2,34,36)/t16-,17?,18?,31+/m1/s1
• InChIKey: XZZSZMRLCFXPQY-ZYCIAXEGSA-N
• XLogP: 3.81
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one (CID 166533811) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one is Nc1nc2c(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4c(=O)n3C3CCC3)ccc(F)c2s1.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is XZZSZMRLCFXPQY-ZYCIAXEGSA-N. The full InChI is InChI=1S/C31H35F2N9O2S/c32-16-11-31(9-2-10-41(31)12-16)15-44-30-38-25-22(27(39-30)40-13-17-5-6-18(14-40)35-17)28(43)42(19-3-1-4-19)26(37-25)20-7-8-21(33)24-23(20)36-29(34)45-24/h7-8,16-19,35H,1-6,9-15H2,(H2,34,36)/t16-,17?,18?,31+/m1/s1.

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 635.75 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 166533811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).