4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide

C24H23N7O2 — CID 66763288

IUPAC4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4n[nH]c5c4CCCC5)c3)ncnc12
InChIInChI=1S/C24H23N7O2/c25-22(32)17-8-4-9-18-20(17)27-13-28-23(18)26-12-14-5-3-6-15(11-14)29-24(33)21-16-7-1-2-10-19(16)30-31-21/h3-6,8-9,11,13H,1-2,7,10,12H2,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)
InChIKeyBBNMVNJADAIHAK-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.19
Rot. Bonds6

About 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763288) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763288
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4n[nH]c5c4CCCC5)c3)ncnc12
InChIInChI=1S/C24H23N7O2/c25-22(32)17-8-4-9-18-20(17)27-13-28-23(18)26-12-14-5-3-6-15(11-14)29-24(33)21-16-7-1-2-10-19(16)30-31-21/h3-6,8-9,11,13H,1-2,7,10,12H2,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)
InChIKeyBBNMVNJADAIHAK-UHFFFAOYSA-N
XLogP3.19
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide (CID 66763288) is 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4n[nH]c5c4CCCC5)c3)ncnc12.
What is the InChIKey of 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is BBNMVNJADAIHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c25-22(32)17-8-4-9-18-20(17)27-13-28-23(18)26-12-14-5-3-6-15(11-14)29-24(33)21-16-7-1-2-10-19(16)30-31-21/h3-6,8-9,11,13H,1-2,7,10,12H2,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28).
What are the key properties of 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).