2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C29H26F2N6O3S — CID 118962595

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 118962595) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 118962595
• Molecular Formula: C29H26F2N6O3S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(S(C)(=O)=O)c5)n3)CCC4)c3ccccc32)c(F)c1
• InChI: InChI=1S/C29H26F2N6O3S/c1-3-40-18-14-22(30)21(23(31)15-18)16-37-25-10-5-4-7-20(25)27(36-37)29-34-24-9-6-8-19(24)28(35-29)33-17-11-12-32-26(13-17)41(2,38)39/h4-5,7,10-15H,3,6,8-9,16H2,1-2H3,(H,32,33,34,35)
• InChIKey: DZJCIHTTZMBMST-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 118962595) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(S(C)(=O)=O)c5)n3)CCC4)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is DZJCIHTTZMBMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-3-40-18-14-22(30)21(23(31)15-18)16-37-25-10-5-4-7-20(25)27(36-37)29-34-24-9-6-8-19(24)28(35-29)33-17-11-12-32-26(13-17)41(2,38)39/h4-5,7,10-15H,3,6,8-9,16H2,1-2H3,(H,32,33,34,35).

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 576.63 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 118962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).