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

C23H24FN7O2 — CID 168977483

IUPAC6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide
SMILESC[C@@H]1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C(N)=O)c3c2)C[C@H](C)N1
InChIInChI=1S/C23H24FN7O2/c1-11-8-31(9-12(2)26-11)14-4-5-17-15(7-14)20(22(25)33)28-23(27-17)16-6-13-10-30(3)29-19(13)18(24)21(16)32/h4-7,10-12,26,32H,8-9H2,1-3H3,(H2,25,33)/t11-,12+
InChIKeyFESSUBXQAQGOGI-TXEJJXNPSA-N
MW449.49 g/mol
LogP2.31
Rot. Bonds3

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

6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide (PubChem CID 168977483) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide
PubChem CID168977483
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide
SMILESC[C@@H]1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C(N)=O)c3c2)C[C@H](C)N1
InChIInChI=1S/C23H24FN7O2/c1-11-8-31(9-12(2)26-11)14-4-5-17-15(7-14)20(22(25)33)28-23(27-17)16-6-13-10-30(3)29-19(13)18(24)21(16)32/h4-7,10-12,26,32H,8-9H2,1-3H3,(H2,25,33)/t11-,12+
InChIKeyFESSUBXQAQGOGI-TXEJJXNPSA-N
XLogP2.31
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide?
The IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide (CID 168977483) is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide.
What is the SMILES notation for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide?
The canonical SMILES for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide is C[C@@H]1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C(N)=O)c3c2)C[C@H](C)N1.
What is the InChIKey of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide?
The InChIKey is FESSUBXQAQGOGI-TXEJJXNPSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-11-8-31(9-12(2)26-11)14-4-5-17-15(7-14)20(22(25)33)28-23(27-17)16-6-13-10-30(3)29-19(13)18(24)21(16)32/h4-7,10-12,26,32H,8-9H2,1-3H3,(H2,25,33)/t11-,12+.
What are the key properties of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide?
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carboxamide is sourced from PubChem (CID 168977483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).