5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine

C24H28BrN8O2P — CID 162715782

IUPAC5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
SMILESCOP(OC)c1ccccc1Nc1nc(Nc2ccc3c(N4CCN(C)CC4)n[nH]c3c2)ncc1Br
InChIInChI=1S/C24H28BrN8O2P/c1-32-10-12-33(13-11-32)23-17-9-8-16(14-20(17)30-31-23)27-24-26-15-18(25)22(29-24)28-19-6-4-5-7-21(19)36(34-2)35-3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31)(H2,26,27,28,29)
InChIKeyPTZICFYTVXUTLY-UHFFFAOYSA-N
MW571.42 g/mol
LogP4.58
Rot. Bonds8

About 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine

5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine (PubChem CID 162715782) has the molecular formula C24H28BrN8O2P and a molecular weight of 571.42 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
PubChem CID162715782
Molecular FormulaC24H28BrN8O2P
Molecular Weight571.42 g/mol
Exact Mass570.13
IUPAC Name5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
SMILESCOP(OC)c1ccccc1Nc1nc(Nc2ccc3c(N4CCN(C)CC4)n[nH]c3c2)ncc1Br
InChIInChI=1S/C24H28BrN8O2P/c1-32-10-12-33(13-11-32)23-17-9-8-16(14-20(17)30-31-23)27-24-26-15-18(25)22(29-24)28-19-6-4-5-7-21(19)36(34-2)35-3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31)(H2,26,27,28,29)
InChIKeyPTZICFYTVXUTLY-UHFFFAOYSA-N
XLogP4.58
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole
CID 162715672
N-[2-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544787
3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole
CID 162715739
6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
CID 175544714
5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622469
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 163206458
lithium 3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate
CID 69188513
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
ethane;3-(4-methylpiperazin-1-yl)-1H-indazole
CID 54533851
2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 122425999
5-bromo-3-(4-methylpiperazin-1-yl)-1H-indazole
CID 14823442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine (CID 162715782) is 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine is COP(OC)c1ccccc1Nc1nc(Nc2ccc3c(N4CCN(C)CC4)n[nH]c3c2)ncc1Br.
What is the InChIKey of 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine?
The InChIKey is PTZICFYTVXUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN8O2P/c1-32-10-12-33(13-11-32)23-17-9-8-16(14-20(17)30-31-23)27-24-26-15-18(25)22(29-24)28-19-6-4-5-7-21(19)36(34-2)35-3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31)(H2,26,27,28,29).
What are the key properties of 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine?
5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine has a molecular weight of 571.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162715782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).