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

C25H28FN7O3 — CID 168977456

IUPAC6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide
SMILESC[C@@H]1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C(=O)NCCO)c3c2)C[C@H](C)N1
InChIInChI=1S/C25H28FN7O3/c1-13-10-33(11-14(2)28-13)16-4-5-19-17(9-16)22(25(36)27-6-7-34)30-24(29-19)18-8-15-12-32(3)31-21(15)20(26)23(18)35/h4-5,8-9,12-14,28,34-35H,6-7,10-11H2,1-3H3,(H,27,36)/t13-,14+
InChIKeyRXFQAEIVYPWFDT-OKILXGFUSA-N
MW493.54 g/mol
LogP1.94
Rot. Bonds5

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

6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide (PubChem CID 168977456) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide
PubChem CID168977456
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide
SMILESC[C@@H]1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C(=O)NCCO)c3c2)C[C@H](C)N1
InChIInChI=1S/C25H28FN7O3/c1-13-10-33(11-14(2)28-13)16-4-5-19-17(9-16)22(25(36)27-6-7-34)30-24(29-19)18-8-15-12-32(3)31-21(15)20(26)23(18)35/h4-5,8-9,12-14,28,34-35H,6-7,10-11H2,1-3H3,(H,27,36)/t13-,14+
InChIKeyRXFQAEIVYPWFDT-OKILXGFUSA-N
XLogP1.94
TPSA128.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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)-N-(2-hydroxyethyl)quinazoline-4-carboxamide?
The IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide (CID 168977456) is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)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)-N-(2-hydroxyethyl)quinazoline-4-carboxamide?
The canonical SMILES for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide is C[C@@H]1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C(=O)NCCO)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)-N-(2-hydroxyethyl)quinazoline-4-carboxamide?
The InChIKey is RXFQAEIVYPWFDT-OKILXGFUSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-13-10-33(11-14(2)28-13)16-4-5-19-17(9-16)22(25(36)27-6-7-34)30-24(29-19)18-8-15-12-32(3)31-21(15)20(26)23(18)35/h4-5,8-9,12-14,28,34-35H,6-7,10-11H2,1-3H3,(H,27,36)/t13-,14+.
What are the key properties of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide?
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-N-(2-hydroxyethyl)quinazoline-4-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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)-N-(2-hydroxyethyl)quinazoline-4-carboxamide is sourced from PubChem (CID 168977456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).