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

C23H21ClN6O — CID 44532661

IUPAC2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
SMILESCOc1cc(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)cc2ccccc12.Cl
InChIInChI=1S/C23H20N6O.ClH/c1-14-18-8-7-16(12-20(18)29-28-14)25-22-9-10-24-23(27-22)26-17-11-15-5-3-4-6-19(15)21(13-17)30-2;/h3-13H,1-2H3,(H,28,29)(H2,24,25,26,27);1H
InChIKeyYUZXTAYJPHTJRX-UHFFFAOYSA-N
MW432.92 g/mol
LogP5.73
Rot. Bonds5

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

2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 44532661) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID44532661
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
SMILESCOc1cc(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)cc2ccccc12.Cl
InChIInChI=1S/C23H20N6O.ClH/c1-14-18-8-7-16(12-20(18)29-28-14)25-22-9-10-24-23(27-22)26-17-11-15-5-3-4-6-19(15)21(13-17)30-2;/h3-13H,1-2H3,(H,28,29)(H2,24,25,26,27);1H
InChIKeyYUZXTAYJPHTJRX-UHFFFAOYSA-N
XLogP5.73
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 55.73
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
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
US10125144, Example 18
CID 118010994
N-(1-Benzyl-1H-indazol-5-yl)-6,7-dimethoxyquinazolin-4-amine
CID 44279443
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
3-Methoxy-4-{3-[4-(4-Methylpiperazin-1-Yl)-1h-Benzimidazol-2-Yl]-1h-Indazol-6-Yl}aniline
CID 135566450
N-[(E)-(3-aminophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604945
N-[(E)-(4-aminophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604946
(6,7-Diethoxy-quinazolin-4-yl)-[3-(1H-pyrazol-3-yl)-phenyl]-amine
CID 10287149
(1S,3S)-N1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
CID 11211551

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride (CID 44532661) is 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride is COc1cc(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)cc2ccccc12.Cl.
What is the InChIKey of 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is YUZXTAYJPHTJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O.ClH/c1-14-18-8-7-16(12-20(18)29-28-14)25-22-9-10-24-23(27-22)26-17-11-15-5-3-4-6-19(15)21(13-17)30-2;/h3-13H,1-2H3,(H,28,29)(H2,24,25,26,27);1H.
What are the key properties of 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 432.92 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxynaphthalen-2-yl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44532661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).