2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C31H38N10O2S2 — CID 176568477

About 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568477) has the molecular formula C31H38N10O2S2 and a molecular weight of 646.85 g/mol. Its IUPAC name is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568477
• Molecular Formula: C31H38N10O2S2
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.26
• IUPAC Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: CCN(c1nc(OCC2(COC)CCCN2C)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N)[C@H](C)c1cccnc1N
• InChI: InChI=1S/C31H38N10O2S2/c1-5-41(19(2)20-8-6-10-36-25(20)34)28-22(13-33)27(37-29(38-28)43-18-30(17-42-4)9-7-11-39(30)3)40-15-31(16-40)24-21(12-32)26(35)45-23(24)14-44-31/h6,8,10,19H,5,7,9,11,14-18,35H2,1-4H3,(H2,34,36)/t19-,30?/m1/s1
• InChIKey: KQOCXFZHEZSARN-HZRSZRRBSA-N
• XLogP: 3.88
• TPSA: 166.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568477) is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is CCN(c1nc(OCC2(COC)CCCN2C)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N)[C@H](C)c1cccnc1N.

What is the InChIKey of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is KQOCXFZHEZSARN-HZRSZRRBSA-N. The full InChI is InChI=1S/C31H38N10O2S2/c1-5-41(19(2)20-8-6-10-36-25(20)34)28-22(13-33)27(37-29(38-28)43-18-30(17-42-4)9-7-11-39(30)3)40-15-31(16-40)24-21(12-32)26(35)45-23(24)14-44-31/h6,8,10,19H,5,7,9,11,14-18,35H2,1-4H3,(H2,34,36)/t19-,30?/m1/s1.

What are the key properties of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 646.85 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).