2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride

C24H21ClN6O — CID 44532642

IUPAC2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCc1[nH]nc2cc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)ccc12.Cl
InChIInChI=1S/C24H20N6O.ClH/c1-16-21-12-9-18(15-22(21)30-29-16)27-24-25-14-13-23(28-24)26-17-7-10-20(11-8-17)31-19-5-3-2-4-6-19;/h2-15H,1H3,(H,29,30)(H2,25,26,27,28);1H
InChIKeyFJHUORXBYBCRKQ-UHFFFAOYSA-N
MW444.93 g/mol
LogP6.36
Rot. Bonds6

About 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride

2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 44532642) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID44532642
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCc1[nH]nc2cc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)ccc12.Cl
InChIInChI=1S/C24H20N6O.ClH/c1-16-21-12-9-18(15-22(21)30-29-16)27-24-25-14-13-23(28-24)26-17-7-10-20(11-8-17)31-19-5-3-2-4-6-19;/h2-15H,1H3,(H,29,30)(H2,25,26,27,28);1H
InChIKeyFJHUORXBYBCRKQ-UHFFFAOYSA-N
XLogP6.36
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 9822610
6,7-dimethoxy-N-(3-methyl-1H-indazol-6-yl)quinazolin-4-amine
CID 24949544
1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
N~4~-Methyl-N~2~-[2-Methyl-1-(2-Phenoxyphenyl)-1h-Indol-6-Yl]pyrimidine-2,4-Diamine
CID 121005806
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
Pdgfr-IN-1
CID 156704693
4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 156704697
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride (CID 44532642) is 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride is Cc1[nH]nc2cc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)ccc12.Cl.
What is the InChIKey of 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is FJHUORXBYBCRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O.ClH/c1-16-21-12-9-18(15-22(21)30-29-16)27-24-25-14-13-23(28-24)26-17-7-10-20(11-8-17)31-19-5-3-2-4-6-19;/h2-15H,1H3,(H,29,30)(H2,25,26,27,28);1H.
What are the key properties of 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 444.93 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-2H-indazol-6-yl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44532642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).