1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C29H35F3N6S — CID 170097330

About 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 170097330) has the molecular formula C29H35F3N6S and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
• PubChem CID: 170097330
• Molecular Formula: C29H35F3N6S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.26
• IUPAC Name: 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
• SMILES: CCc1cc(-c2ccc(CNC3CCC(N(C)c4ncnc5c4CC(CC(F)(F)F)S5)C3)cc2)nnc1CC
• InChI: InChI=1S/C29H35F3N6S/c1-4-19-12-26(37-36-25(19)5-2)20-8-6-18(7-9-20)16-33-21-10-11-22(13-21)38(3)27-24-14-23(15-29(30,31)32)39-28(24)35-17-34-27/h6-9,12,17,21-23,33H,4-5,10-11,13-16H2,1-3H3
• InChIKey: YRJVBDYRYPIOGX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 66.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

The IUPAC name of 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 170097330) is 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

What is the SMILES notation for 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

The canonical SMILES for 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is CCc1cc(-c2ccc(CNC3CCC(N(C)c4ncnc5c4CC(CC(F)(F)F)S5)C3)cc2)nnc1CC.

What is the InChIKey of 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

The InChIKey is YRJVBDYRYPIOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6S/c1-4-19-12-26(37-36-25(19)5-2)20-8-6-18(7-9-20)16-33-21-10-11-22(13-21)38(3)27-24-14-23(15-29(30,31)32)39-28(24)35-17-34-27/h6-9,12,17,21-23,33H,4-5,10-11,13-16H2,1-3H3.

What are the key properties of 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?

1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine has a molecular weight of 556.70 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[4-(5,6-diethylpyridazin-3-yl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 170097330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).