N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide

C26H21N7O5 — CID 130458518

IUPACN-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCc1nc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c(Nc2cnc(NC(=O)c3ccccc3)nc2)c1C#N
InChIInChI=1S/C26H21N7O5/c1-15-20(11-27)24(31-17-12-28-26(29-13-17)32-25(34)16-5-3-2-4-6-16)19-9-22(33(35)36)23(10-21(19)30-15)38-18-7-8-37-14-18/h2-6,9-10,12-13,18H,7-8,14H2,1H3,(H,30,31)(H,28,29,32,34)
InChIKeyCELLJNBSIJYLJT-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.28
Rot. Bonds7

About N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide

N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 130458518) has the molecular formula C26H21N7O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID130458518
Molecular FormulaC26H21N7O5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC NameN-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCc1nc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c(Nc2cnc(NC(=O)c3ccccc3)nc2)c1C#N
InChIInChI=1S/C26H21N7O5/c1-15-20(11-27)24(31-17-12-28-26(29-13-17)32-25(34)16-5-3-2-4-6-16)19-9-22(33(35)36)23(10-21(19)30-15)38-18-7-8-37-14-18/h2-6,9-10,12-13,18H,7-8,14H2,1H3,(H,30,31)(H,28,29,32,34)
InChIKeyCELLJNBSIJYLJT-UHFFFAOYSA-N
XLogP4.28
TPSA165.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide 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 N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 130458518) is N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide is Cc1nc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c(Nc2cnc(NC(=O)c3ccccc3)nc2)c1C#N.
What is the InChIKey of N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is CELLJNBSIJYLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O5/c1-15-20(11-27)24(31-17-12-28-26(29-13-17)32-25(34)16-5-3-2-4-6-16)19-9-22(33(35)36)23(10-21(19)30-15)38-18-7-8-37-14-18/h2-6,9-10,12-13,18H,7-8,14H2,1H3,(H,30,31)(H,28,29,32,34).
What are the key properties of N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide?
N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 511.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 130458518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).