2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine

C31H31F2N7O4S — CID 118962514

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccnc(S(C)(=O)=O)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H31F2N7O4S/c1-3-44-22-16-25(32)24(26(33)17-22)19-40-27-7-5-4-6-23(27)30(38-40)31-36-21(18-39-10-12-43-13-11-39)14-28(37-31)35-20-8-9-34-29(15-20)45(2,41)42/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H,34,35,36,37)
InChIKeyQZHWRJDHYCRDEU-UHFFFAOYSA-N
MW635.70 g/mol
LogP4.59
Rot. Bonds10

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 118962514) has the molecular formula C31H31F2N7O4S and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
PubChem CID118962514
Molecular FormulaC31H31F2N7O4S
Molecular Weight635.70 g/mol
Exact Mass635.21
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccnc(S(C)(=O)=O)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H31F2N7O4S/c1-3-44-22-16-25(32)24(26(33)17-22)19-40-27-7-5-4-6-23(27)30(38-40)31-36-21(18-39-10-12-43-13-11-39)14-28(37-31)35-20-8-9-34-29(15-20)45(2,41)42/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H,34,35,36,37)
InChIKeyQZHWRJDHYCRDEU-UHFFFAOYSA-N
XLogP4.59
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-(morpholin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine (CID 118962514) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccnc(S(C)(=O)=O)c4)n3)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-(morpholin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is QZHWRJDHYCRDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O4S/c1-3-44-22-16-25(32)24(26(33)17-22)19-40-27-7-5-4-6-23(27)30(38-40)31-36-21(18-39-10-12-43-13-11-39)14-28(37-31)35-20-8-9-34-29(15-20)45(2,41)42/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H,34,35,36,37).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 635.70 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-(morpholin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 118962514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).