6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide

C24H26FN7O2 — CID 168978177

IUPAC6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide
SMILESCNC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@@H](C)N[C@H](C)C3)cc12
InChIInChI=1S/C24H26FN7O2/c1-12-9-32(10-13(2)27-12)15-5-6-18-16(8-15)21(24(34)26-3)29-23(28-18)17-7-14-11-31(4)30-20(14)19(25)22(17)33/h5-8,11-13,27,33H,9-10H2,1-4H3,(H,26,34)/t12-,13-/m1/s1
InChIKeySGQIVBVSHCTUNW-CHWSQXEVSA-N
MW463.52 g/mol
LogP2.57
Rot. Bonds3

About 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide

6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide (PubChem CID 168978177) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide
PubChem CID168978177
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide
SMILESCNC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@@H](C)N[C@H](C)C3)cc12
InChIInChI=1S/C24H26FN7O2/c1-12-9-32(10-13(2)27-12)15-5-6-18-16(8-15)21(24(34)26-3)29-23(28-18)17-7-14-11-31(4)30-20(14)19(25)22(17)33/h5-8,11-13,27,33H,9-10H2,1-4H3,(H,26,34)/t12-,13-/m1/s1
InChIKeySGQIVBVSHCTUNW-CHWSQXEVSA-N
XLogP2.57
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide (CID 168978177) is 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide is CNC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@@H](C)N[C@H](C)C3)cc12.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide?
The InChIKey is SGQIVBVSHCTUNW-CHWSQXEVSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-12-9-32(10-13(2)27-12)15-5-6-18-16(8-15)21(24(34)26-3)29-23(28-18)17-7-14-11-31(4)30-20(14)19(25)22(17)33/h5-8,11-13,27,33H,9-10H2,1-4H3,(H,26,34)/t12-,13-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide?
6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 168978177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).