4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

C28H29N7O — CID 135926116

IUPAC4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C28H29N7O/c1-34-11-13-35(14-12-34)20-8-10-23-24(16-20)32-27(31-23)25-26(29)21-15-19(7-9-22(21)33-28(25)36)30-17-18-5-3-2-4-6-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,31,32)(H3,29,33,36)
InChIKeyPWPWTOPEJWNZOA-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.02
Rot. Bonds5

About 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 135926116) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID135926116
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C28H29N7O/c1-34-11-13-35(14-12-34)20-8-10-23-24(16-20)32-27(31-23)25-26(29)21-15-19(7-9-22(21)33-28(25)36)30-17-18-5-3-2-4-6-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,31,32)(H3,29,33,36)
InChIKeyPWPWTOPEJWNZOA-UHFFFAOYSA-N
XLogP4.02
TPSA106.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 135926116) is 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is CN1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is PWPWTOPEJWNZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-34-11-13-35(14-12-34)20-8-10-23-24(16-20)32-27(31-23)25-26(29)21-15-19(7-9-22(21)33-28(25)36)30-17-18-5-3-2-4-6-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,31,32)(H3,29,33,36).
What are the key properties of 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 479.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(benzylamino)-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 135926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).