2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C₂₉H₂₉BrFN₉OS₂ — CID 176927493

About 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176927493) has the molecular formula C₂₉H₂₉BrFN₉OS₂ and a molecular weight of 682.65 g/mol. Its IUPAC name is 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176927493
• Molecular Formula: C₂₉H₂₉BrFN₉OS₂
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.11
• IUPAC Name: 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c1C1(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3c(Br)cn4Cc3cccnc3N)C1)SC2
• InChI: InChI=1S/C29H29BrFN9OS2/c30-19-11-38(9-16-3-1-5-35-23(16)33)25-21(19)26(37-27(36-25)41-15-28-4-2-6-40(28)10-17(31)7-28)39-13-29(14-39)22-18(8-32)24(34)43-20(22)12-42-29/h1,3,5,11,17H,2,4,6-7,9-10,12-15,34H2,(H2,33,35)/t17-,28+/m1/s1
• InChIKey: BUHWWEUKEOEJGE-UULLZXFKSA-N
• XLogP: 4.65
• TPSA: 135.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176927493) is 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is N#Cc1c(N)sc2c1C1(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3c(Br)cn4Cc3cccnc3N)C1)SC2.

What is the InChIKey of 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is BUHWWEUKEOEJGE-UULLZXFKSA-N. The full InChI is InChI=1S/C29H29BrFN9OS2/c30-19-11-38(9-16-3-1-5-35-23(16)33)25-21(19)26(37-27(36-25)41-15-28-4-2-6-40(28)10-17(31)7-28)39-13-29(14-39)22-18(8-32)24(34)43-20(22)12-42-29/h1,3,5,11,17H,2,4,6-7,9-10,12-15,34H2,(H2,33,35)/t17-,28+/m1/s1.

What are the key properties of 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 682.65 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176927493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176927493 — identifiers, structure, computed properties (public domain)

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