3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine

C22H26Cl2N6 — CID 5330142

IUPAC3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine
SMILESCN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIInChI=1S/C22H26Cl2N6/c1-29-8-10-30(11-9-29)7-3-6-26-20-13-19-15(14-27-20)12-16(22(25)28-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H2,25,28)(H,26,27)
InChIKeyKAENRXVOSSXXKH-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.24
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine

3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine (PubChem CID 5330142) has the molecular formula C22H26Cl2N6 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine
PubChem CID5330142
Molecular FormulaC22H26Cl2N6
Molecular Weight445.40 g/mol
Exact Mass444.16
IUPAC Name3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine
SMILESCN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIInChI=1S/C22H26Cl2N6/c1-29-8-10-30(11-9-29)7-3-6-26-20-13-19-15(14-27-20)12-16(22(25)28-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H2,25,28)(H,26,27)
InChIKeyKAENRXVOSSXXKH-UHFFFAOYSA-N
XLogP4.24
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine (CID 5330142) is 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine is CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine?
The InChIKey is KAENRXVOSSXXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6/c1-29-8-10-30(11-9-29)7-3-6-26-20-13-19-15(14-27-20)12-16(22(25)28-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H2,25,28)(H,26,27).
What are the key properties of 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine?
3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine has a molecular weight of 445.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine is sourced from PubChem (CID 5330142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).