4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C26H30N8O — CID 53476545

IUPAC4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(-n2nc(C)cc2Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C26H30N8O/c1-19-18-25(34(31-19)22-8-10-23(35-3)11-9-22)29-24-12-13-27-26(30-24)28-20-4-6-21(7-5-20)33-16-14-32(2)15-17-33/h4-13,18H,14-17H2,1-3H3,(H2,27,28,29,30)
InChIKeyVVZJJXSEKAZNSK-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.22
Rot. Bonds7

About 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 53476545) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID53476545
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(-n2nc(C)cc2Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C26H30N8O/c1-19-18-25(34(31-19)22-8-10-23(35-3)11-9-22)29-24-12-13-27-26(30-24)28-20-4-6-21(7-5-20)33-16-14-32(2)15-17-33/h4-13,18H,14-17H2,1-3H3,(H2,27,28,29,30)
InChIKeyVVZJJXSEKAZNSK-UHFFFAOYSA-N
XLogP4.22
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 53476092
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
2-N-(3,4-dimethoxyphenyl)-4-N-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine
CID 71232363
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 162206883
2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904686
2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 53476776
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905033

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 53476545) is 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1ccc(-n2nc(C)cc2Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.
What is the InChIKey of 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VVZJJXSEKAZNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-19-18-25(34(31-19)22-8-10-23(35-3)11-9-22)29-24-12-13-27-26(30-24)28-20-4-6-21(7-5-20)33-16-14-32(2)15-17-33/h4-13,18H,14-17H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 470.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 53476545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).