N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine

C21H22F2N8O2 — CID 72550097

IUPACN'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine
SMILESCNCCN(c1ncc2ncc(-c3cnn(C)c3)nc2n1)c1c(F)c(OC)cc(OC)c1F
InChIInChI=1S/C21H22F2N8O2/c1-24-5-6-31(19-17(22)15(32-3)7-16(33-4)18(19)23)21-26-10-14-20(29-21)28-13(9-25-14)12-8-27-30(2)11-12/h7-11,24H,5-6H2,1-4H3
InChIKeyDGOJHYZMDAOBKI-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.47
Rot. Bonds8

About N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine

N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine (PubChem CID 72550097) has the molecular formula C21H22F2N8O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine
PubChem CID72550097
Molecular FormulaC21H22F2N8O2
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC NameN'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine
SMILESCNCCN(c1ncc2ncc(-c3cnn(C)c3)nc2n1)c1c(F)c(OC)cc(OC)c1F
InChIInChI=1S/C21H22F2N8O2/c1-24-5-6-31(19-17(22)15(32-3)7-16(33-4)18(19)23)21-26-10-14-20(29-21)28-13(9-25-14)12-8-27-30(2)11-12/h7-11,24H,5-6H2,1-4H3
InChIKeyDGOJHYZMDAOBKI-UHFFFAOYSA-N
XLogP2.47
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine (CID 72550097) is N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine is CNCCN(c1ncc2ncc(-c3cnn(C)c3)nc2n1)c1c(F)c(OC)cc(OC)c1F.
What is the InChIKey of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine?
The InChIKey is DGOJHYZMDAOBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O2/c1-24-5-6-31(19-17(22)15(32-3)7-16(33-4)18(19)23)21-26-10-14-20(29-21)28-13(9-25-14)12-8-27-30(2)11-12/h7-11,24H,5-6H2,1-4H3.
What are the key properties of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine?
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine has a molecular weight of 456.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 72550097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).