3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine

C29H31ClF3N5O3S — CID 162463354

About 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine

3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine (PubChem CID 162463354) has the molecular formula C29H31ClF3N5O3S and a molecular weight of 622.11 g/mol. Its IUPAC name is 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine
• PubChem CID: 162463354
• Molecular Formula: C29H31ClF3N5O3S
• Molecular Weight: 622.11 g/mol
• Exact Mass: 621.18
• IUPAC Name: 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine
• SMILES: COc1cc(-c2ccc(CNC3CC(OC)C(N(C)c4nc(Cl)nc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1OC
• InChI: InChI=1S/C29H31ClF3N5O3S/c1-38(25-21-12-20(13-29(31,32)33)42-27(21)37-28(30)36-25)22-10-19(11-23(22)39-2)34-14-16-5-7-17(8-6-16)18-9-24(40-3)26(41-4)35-15-18/h5-9,12,15,19,22-23,34H,10-11,13-14H2,1-4H3
• InChIKey: XFLUCTXFPQJZKW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 81.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.11
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine?

The IUPAC name of 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine (CID 162463354) is 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine.

What is the SMILES notation for 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine?

The canonical SMILES for 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine is COc1cc(-c2ccc(CNC3CC(OC)C(N(C)c4nc(Cl)nc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1OC.

What is the InChIKey of 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine?

The InChIKey is XFLUCTXFPQJZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O3S/c1-38(25-21-12-20(13-29(31,32)33)42-27(21)37-28(30)36-25)22-10-19(11-23(22)39-2)34-14-16-5-7-17(8-6-16)18-9-24(40-3)26(41-4)35-15-18/h5-9,12,15,19,22-23,34H,10-11,13-14H2,1-4H3.

What are the key properties of 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine?

3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine has a molecular weight of 622.11 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine is sourced from PubChem (CID 162463354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).