2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C32H37F2N11OS2 — CID 176568654

About 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568654) has the molecular formula C32H37F2N11OS2 and a molecular weight of 693.85 g/mol. Its IUPAC name is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568654
• Molecular Formula: C32H37F2N11OS2
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.26
• IUPAC Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: C[C@H](c1cccnc1N)N(C)c1nc(OCC2(CN3CCN(C)CC3)CC2(F)F)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N
• InChI: InChI=1S/C32H37F2N11OS2/c1-19(20-5-4-6-39-25(20)37)43(3)27-22(12-36)28(45-16-31(17-45)24-21(11-35)26(38)48-23(24)13-47-31)41-29(40-27)46-18-30(14-32(30,33)34)15-44-9-7-42(2)8-10-44/h4-6,19H,7-10,13-18,38H2,1-3H3,(H2,37,39)/t19-,30?/m1/s1
• InChIKey: DEAMCJNZDBOAFN-HZRSZRRBSA-N
• XLogP: 3.65
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	3.65
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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568654) is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is C[C@H](c1cccnc1N)N(C)c1nc(OCC2(CN3CCN(C)CC3)CC2(F)F)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N.

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

The InChIKey is DEAMCJNZDBOAFN-HZRSZRRBSA-N. The full InChI is InChI=1S/C32H37F2N11OS2/c1-19(20-5-4-6-39-25(20)37)43(3)27-22(12-36)28(45-16-31(17-45)24-21(11-35)26(38)48-23(24)13-47-31)41-29(40-27)46-18-30(14-32(30,33)34)15-44-9-7-42(2)8-10-44/h4-6,19H,7-10,13-18,38H2,1-3H3,(H2,37,39)/t19-,30?/m1/s1.

What are the key properties of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 693.85 g/mol, XLogP of 3.65, 9 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]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).