5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C20H21N7O — CID 70798519

IUPAC5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESC[C@H]1CN(c2nc3cc(-c4ccc5oc(N)nc5c4)ccc3nc2N)CCN1
InChIInChI=1S/C20H21N7O/c1-11-10-27(7-6-23-11)19-18(21)24-14-4-2-12(8-15(14)25-19)13-3-5-17-16(9-13)26-20(22)28-17/h2-5,8-9,11,23H,6-7,10H2,1H3,(H2,21,24)(H2,22,26)/t11-/m0/s1
InChIKeyZUBGJCVSCWDZON-NSHDSACASA-N
MW375.44 g/mol
LogP2.40
Rot. Bonds2

About 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 70798519) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID70798519
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESC[C@H]1CN(c2nc3cc(-c4ccc5oc(N)nc5c4)ccc3nc2N)CCN1
InChIInChI=1S/C20H21N7O/c1-11-10-27(7-6-23-11)19-18(21)24-14-4-2-12(8-15(14)25-19)13-3-5-17-16(9-13)26-20(22)28-17/h2-5,8-9,11,23H,6-7,10H2,1H3,(H2,21,24)(H2,22,26)/t11-/m0/s1
InChIKeyZUBGJCVSCWDZON-NSHDSACASA-N
XLogP2.40
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 70798519) is 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is C[C@H]1CN(c2nc3cc(-c4ccc5oc(N)nc5c4)ccc3nc2N)CCN1.
What is the InChIKey of 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is ZUBGJCVSCWDZON-NSHDSACASA-N. The full InChI is InChI=1S/C20H21N7O/c1-11-10-27(7-6-23-11)19-18(21)24-14-4-2-12(8-15(14)25-19)13-3-5-17-16(9-13)26-20(22)28-17/h2-5,8-9,11,23H,6-7,10H2,1H3,(H2,21,24)(H2,22,26)/t11-/m0/s1.
What are the key properties of 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 375.44 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-[(3S)-3-methylpiperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).