ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C24H28FN7O2 — CID 57444124

IUPACethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc1-2
InChIInChI=1S/C24H28FN7O2/c1-4-34-23(33)21-17-7-5-15-14-26-24(28-20(15)22(17)31(3)29-21)27-16-6-8-19(18(25)13-16)32-11-9-30(2)10-12-32/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,26,27,28)
InChIKeyQOHUKCNSJNYUPB-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.79
Rot. Bonds5

About ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 57444124) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID57444124
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Nameethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc1-2
InChIInChI=1S/C24H28FN7O2/c1-4-34-23(33)21-17-7-5-15-14-26-24(28-20(15)22(17)31(3)29-21)27-16-6-8-19(18(25)13-16)32-11-9-30(2)10-12-32/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,26,27,28)
InChIKeyQOHUKCNSJNYUPB-UHFFFAOYSA-N
XLogP2.79
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 57444124) is ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc1-2.
What is the InChIKey of ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is QOHUKCNSJNYUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-4-34-23(33)21-17-7-5-15-14-26-24(28-20(15)22(17)31(3)29-21)27-16-6-8-19(18(25)13-16)32-11-9-30(2)10-12-32/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,26,27,28).
What are the key properties of ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 57444124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).