6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide

C23H27FN6O2 — CID 24864147

IUPAC6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H27FN6O2/c1-12-5-6-17(16(24)7-12)27-21-15-8-19(30-10-13(2)26-14(3)11-30)20(32-4)9-18(15)28-29-22(21)23(25)31/h5-9,13-14,26H,10-11H2,1-4H3,(H2,25,31)(H,27,28)/t13-,14+
InChIKeyYVFFXPPCYCZALQ-OKILXGFUSA-N
MW438.51 g/mol
LogP3.12
Rot. Bonds5

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

6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide (PubChem CID 24864147) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide
PubChem CID24864147
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H27FN6O2/c1-12-5-6-17(16(24)7-12)27-21-15-8-19(30-10-13(2)26-14(3)11-30)20(32-4)9-18(15)28-29-22(21)23(25)31/h5-9,13-14,26H,10-11H2,1-4H3,(H2,25,31)(H,27,28)/t13-,14+
InChIKeyYVFFXPPCYCZALQ-OKILXGFUSA-N
XLogP3.12
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide?
The IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide (CID 24864147) is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide.
What is the SMILES notation for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide?
The canonical SMILES for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide?
The InChIKey is YVFFXPPCYCZALQ-OKILXGFUSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-12-5-6-17(16(24)7-12)27-21-15-8-19(30-10-13(2)26-14(3)11-30)20(32-4)9-18(15)28-29-22(21)23(25)31/h5-9,13-14,26H,10-11H2,1-4H3,(H2,25,31)(H,27,28)/t13-,14+.
What are the key properties of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide?
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide is sourced from PubChem (CID 24864147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).