4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C21H26BrN7 — CID 5328362

IUPAC4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCN1CCN(CCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1
InChIInChI=1S/C21H26BrN7/c1-28-8-10-29(11-9-28)7-3-6-23-20-13-18-19(14-24-20)25-15-26-21(18)27-17-5-2-4-16(22)12-17/h2,4-5,12-15H,3,6-11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyKTYKVNHDFASIGH-UHFFFAOYSA-N
MW456.39 g/mol
LogP3.58
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328362) has the molecular formula C21H26BrN7 and a molecular weight of 456.39 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328362
Molecular FormulaC21H26BrN7
Molecular Weight456.39 g/mol
Exact Mass455.14
IUPAC Name4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCN1CCN(CCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1
InChIInChI=1S/C21H26BrN7/c1-28-8-10-29(11-9-28)7-3-6-23-20-13-18-19(14-24-20)25-15-26-21(18)27-17-5-2-4-16(22)12-17/h2,4-5,12-15H,3,6-11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyKTYKVNHDFASIGH-UHFFFAOYSA-N
XLogP3.58
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328362) is 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine is CN1CCN(CCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is KTYKVNHDFASIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN7/c1-28-8-10-29(11-9-28)7-3-6-23-20-13-18-19(14-24-20)25-15-26-21(18)27-17-5-2-4-16(22)12-17/h2,4-5,12-15H,3,6-11H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 456.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).