4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C21H20F2N6O3 — CID 71224948

IUPAC4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(N(C)c3n[nH]c4c(F)c(F)ccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H20F2N6O3/c1-29(20-12-5-6-13(22)17(23)18(12)27-28-20)16-7-8-24-21(26-16)25-11-9-14(30-2)19(32-4)15(10-11)31-3/h5-10H,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyKJIBHSDSSNWNHX-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.17
Rot. Bonds7

About 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 71224948) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID71224948
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(N(C)c3n[nH]c4c(F)c(F)ccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H20F2N6O3/c1-29(20-12-5-6-13(22)17(23)18(12)27-28-20)16-7-8-24-21(26-16)25-11-9-14(30-2)19(32-4)15(10-11)31-3/h5-10H,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyKJIBHSDSSNWNHX-UHFFFAOYSA-N
XLogP4.17
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 71224948) is 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(N(C)c3n[nH]c4c(F)c(F)ccc34)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is KJIBHSDSSNWNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-29(20-12-5-6-13(22)17(23)18(12)27-28-20)16-7-8-24-21(26-16)25-11-9-14(30-2)19(32-4)15(10-11)31-3/h5-10H,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 442.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).