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

C29H35FN10OS — CID 177273150

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

2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 177273150) has the molecular formula C29H35FN10OS and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 177273150
• Molecular Formula: C29H35FN10OS
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.27
• IUPAC Name: 2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: C[C@H](c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(CCc4sc(N)c(C#N)c43)C2)n1
• InChI: InChI=1S/C29H35FN10OS/c1-17(19-5-3-9-34-23(19)32)38(2)25-35-26(37-27(36-25)41-16-29-7-4-10-40(29)13-18(30)11-29)39-14-28(15-39)8-6-21-22(28)20(12-31)24(33)42-21/h3,5,9,17-18H,4,6-8,10-11,13-16,33H2,1-2H3,(H2,32,34)/t17-,18-,29+/m1/s1
• InChIKey: JSFXKAKAKMGJEC-WJXXOHKWSA-N
• XLogP: 3.22
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (CID 177273150) is 2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is C[C@H](c1cccnc1N)N(C)c1nc(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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is JSFXKAKAKMGJEC-WJXXOHKWSA-N. The full InChI is InChI=1S/C29H35FN10OS/c1-17(19-5-3-9-34-23(19)32)38(2)25-35-26(37-27(36-25)41-16-29-7-4-10-40(29)13-18(30)11-29)39-14-28(15-39)8-6-21-22(28)20(12-31)24(33)42-21/h3,5,9,17-18H,4,6-8,10-11,13-16,33H2,1-2H3,(H2,32,34)/t17-,18-,29+/m1/s1.

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

2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 590.73 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 177273150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).