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

C19H16F2N6O2 — CID 67406256

IUPAC2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cnc(Nc3n[nH]c4c(F)cc(F)cc34)nc2N)cc1OC
InChIInChI=1S/C19H16F2N6O2/c1-28-14-4-3-9(5-15(14)29-2)12-8-23-19(24-17(12)22)25-18-11-6-10(20)7-13(21)16(11)26-27-18/h3-8H,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyJSEGUODNJIFBRB-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.64
Rot. Bonds5

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

2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 67406256) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID67406256
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cnc(Nc3n[nH]c4c(F)cc(F)cc34)nc2N)cc1OC
InChIInChI=1S/C19H16F2N6O2/c1-28-14-4-3-9(5-15(14)29-2)12-8-23-19(24-17(12)22)25-18-11-6-10(20)7-13(21)16(11)26-27-18/h3-8H,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyJSEGUODNJIFBRB-UHFFFAOYSA-N
XLogP3.64
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine (CID 67406256) is 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(-c2cnc(Nc3n[nH]c4c(F)cc(F)cc34)nc2N)cc1OC.
What is the InChIKey of 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is JSEGUODNJIFBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c1-28-14-4-3-9(5-15(14)29-2)12-8-23-19(24-17(12)22)25-18-11-6-10(20)7-13(21)16(11)26-27-18/h3-8H,1-2H3,(H4,22,23,24,25,26,27).
What are the key properties of 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 398.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67406256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).