2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

C26H28N8O — CID 86290265

IUPAC2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyXSQKEVGTZSBVBR-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.18
Rot. Bonds7

About 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 86290265) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID86290265
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyXSQKEVGTZSBVBR-UHFFFAOYSA-N
XLogP4.18
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.18
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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5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165322
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165338
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 86290265) is 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is XSQKEVGTZSBVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 468.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 86290265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).