N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C22H25BrN6 — CID 5328295

IUPACN'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C22H25BrN6/c1-28(2)7-8-29(3)13-15-12-24-20-11-21-19(10-18(15)20)22(26-14-25-21)27-17-6-4-5-16(23)9-17/h4-6,9-12,14,24H,7-8,13H2,1-3H3,(H,25,26,27)
InChIKeyZGDBKHJMLZCBJH-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.61
Rot. Bonds7

About N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 5328295) has the molecular formula C22H25BrN6 and a molecular weight of 453.39 g/mol. Its IUPAC name is N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID5328295
Molecular FormulaC22H25BrN6
Molecular Weight453.39 g/mol
Exact Mass452.13
IUPAC NameN'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIInChI=1S/C22H25BrN6/c1-28(2)7-8-29(3)13-15-12-24-20-11-21-19(10-18(15)20)22(26-14-25-21)27-17-6-4-5-16(23)9-17/h4-6,9-12,14,24H,7-8,13H2,1-3H3,(H,25,26,27)
InChIKeyZGDBKHJMLZCBJH-UHFFFAOYSA-N
XLogP4.61
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 5328295) is N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12.
What is the InChIKey of N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ZGDBKHJMLZCBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6/c1-28(2)7-8-29(3)13-15-12-24-20-11-21-19(10-18(15)20)22(26-14-25-21)27-17-6-4-5-16(23)9-17/h4-6,9-12,14,24H,7-8,13H2,1-3H3,(H,25,26,27).
What are the key properties of N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 453.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 5328295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).