2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

C27H32FN9OS — CID 176637011

About 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176637011) has the molecular formula C27H32FN9OS and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176637011
• Molecular Formula: C27H32FN9OS
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: [C-]#[N+]C1CCCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(CCc4sc(N)c(C#N)c43)C2)n1
• InChI: InChI=1S/C27H32FN9OS/c1-31-20-5-2-3-10-37(20)24-32-23(33-25(34-24)38-16-27-7-4-9-36(27)13-17(28)11-27)35-14-26(15-35)8-6-19-21(26)18(12-29)22(30)39-19/h17,20H,2-11,13-16,30H2/t17-,20?,27+/m1/s1
• InChIKey: HOMTZYYUWSGGOL-ALNZNMEXSA-N
• XLogP: 3.28
• TPSA: 111.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176637011) is 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is [C-]#[N+]C1CCCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(CCc4sc(N)c(C#N)c43)C2)n1.

What is the InChIKey of 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is HOMTZYYUWSGGOL-ALNZNMEXSA-N. The full InChI is InChI=1S/C27H32FN9OS/c1-31-20-5-2-3-10-37(20)24-32-23(33-25(34-24)38-16-27-7-4-9-36(27)13-17(28)11-27)35-14-26(15-35)8-6-19-21(26)18(12-29)22(30)39-19/h17,20H,2-11,13-16,30H2/t17-,20?,27+/m1/s1.

What are the key properties of 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 549.68 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(2-isocyanopiperidin-1-yl)-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176637011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).