2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C30H34FN9O2S2 — CID 176568052

About 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568052) has the molecular formula C30H34FN9O2S2 and a molecular weight of 635.80 g/mol. Its IUPAC name is 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568052
• Molecular Formula: C30H34FN9O2S2
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.23
• IUPAC Name: 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: C=C(c1cccnc1N)N(CC)c1nc(OCC23CCCN2CCOC3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1F
• InChI: InChI=1S/C30H34FN9O2S2/c1-3-40(18(2)19-6-4-8-35-24(19)33)27-23(31)26(36-28(37-27)42-17-29-7-5-9-39(29)10-11-41-16-29)38-14-30(15-38)22-20(12-32)25(34)44-21(22)13-43-30/h4,6,8H,2-3,5,7,9-11,13-17,34H2,1H3,(H2,33,35)
• InChIKey: RHSJLXGNRCRDHC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 142.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568052) is 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is C=C(c1cccnc1N)N(CC)c1nc(OCC23CCCN2CCOC3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1F.

What is the InChIKey of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is RHSJLXGNRCRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O2S2/c1-3-40(18(2)19-6-4-8-35-24(19)33)27-23(31)26(36-28(37-27)42-17-29-7-5-9-39(29)10-11-41-16-29)38-14-30(15-38)22-20(12-32)25(34)44-21(22)13-43-30/h4,6,8H,2-3,5,7,9-11,13-17,34H2,1H3,(H2,33,35).

What are the key properties of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 635.80 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).