2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C31H37N7O — CID 44532695

IUPAC2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(CCCNCc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIInChI=1S/C31H37N7O/c1-37-19-21-38(22-20-37)18-6-16-32-24-25-7-5-8-27(23-25)35-31-33-17-15-30(36-31)34-26-11-13-29(14-12-26)39-28-9-3-2-4-10-28/h2-5,7-15,17,23,32H,6,16,18-22,24H2,1H3,(H2,33,34,35,36)
InChIKeyMVXFDLSQEPNUTP-UHFFFAOYSA-N
MW523.69 g/mol
LogP5.48
Rot. Bonds12

About 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 44532695) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID44532695
Molecular FormulaC31H37N7O
Molecular Weight523.69 g/mol
Exact Mass523.31
IUPAC Name2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(CCCNCc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIInChI=1S/C31H37N7O/c1-37-19-21-38(22-20-37)18-6-16-32-24-25-7-5-8-27(23-25)35-31-33-17-15-30(36-31)34-26-11-13-29(14-12-26)39-28-9-3-2-4-10-28/h2-5,7-15,17,23,32H,6,16,18-22,24H2,1H3,(H2,33,34,35,36)
InChIKeyMVXFDLSQEPNUTP-UHFFFAOYSA-N
XLogP5.48
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 44532695) is 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is CN1CCN(CCCNCc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1.
What is the InChIKey of 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is MVXFDLSQEPNUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O/c1-37-19-21-38(22-20-37)18-6-16-32-24-25-7-5-8-27(23-25)35-31-33-17-15-30(36-31)34-26-11-13-29(14-12-26)39-28-9-3-2-4-10-28/h2-5,7-15,17,23,32H,6,16,18-22,24H2,1H3,(H2,33,34,35,36).
What are the key properties of 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 523.69 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44532695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).