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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(S(C)(=O)=O)c5)n3)CCC4)c3ccccc32)c(F)c1
InChIInChI=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)
InChIKeyDZJCIHTTZMBMST-UHFFFAOYSA-N
MW576.63 g/mol
LogP5.25
Rot. Bonds8

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 Name2-[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 CID118962595
Molecular FormulaC29H26F2N6O3S
Molecular Weight576.63 g/mol
Exact Mass576.18
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(S(C)(=O)=O)c5)n3)CCC4)c3ccccc32)c(F)c1
InChIInChI=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)
InChIKeyDZJCIHTTZMBMST-UHFFFAOYSA-N
XLogP5.25
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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