2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C26H25ClF3N9O2S2 — CID 176637013

About 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176637013) has the molecular formula C26H25ClF3N9O2S2 and a molecular weight of 652.13 g/mol. Its IUPAC name is 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176637013
• Molecular Formula: C26H25ClF3N9O2S2
• Molecular Weight: 652.13 g/mol
• Exact Mass: 651.12
• IUPAC Name: 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c1C1(CN(c3nc(Cl)nc(OC[C@@]45CCCN4[C@H](COc4cc(C(F)(F)F)ncn4)CC5)n3)C1)SC2
• InChI: InChI=1S/C26H25ClF3N9O2S2/c27-21-35-22(38-10-25(11-38)19-15(7-31)20(32)43-16(19)9-42-25)37-23(36-21)41-12-24-3-1-5-39(24)14(2-4-24)8-40-18-6-17(26(28,29)30)33-13-34-18/h6,13-14H,1-5,8-12,32H2/t14-,24-/m0/s1
• InChIKey: DHLRPQKIYSYEDJ-BSEYFRJRSA-N
• XLogP: 4.27
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.13
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176637013) is 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is N#Cc1c(N)sc2c1C1(CN(c3nc(Cl)nc(OC[C@@]45CCCN4[C@H](COc4cc(C(F)(F)F)ncn4)CC5)n3)C1)SC2.

What is the InChIKey of 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is DHLRPQKIYSYEDJ-BSEYFRJRSA-N. The full InChI is InChI=1S/C26H25ClF3N9O2S2/c27-21-35-22(38-10-25(11-38)19-15(7-31)20(32)43-16(19)9-42-25)37-23(36-21)41-12-24-3-1-5-39(24)14(2-4-24)8-40-18-6-17(26(28,29)30)33-13-34-18/h6,13-14H,1-5,8-12,32H2/t14-,24-/m0/s1.

What are the key properties of 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 652.13 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176637013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).