1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C22H23F3N8O2 — CID 50899254

IUPAC1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C22H23F3N8O2/c1-32-19-14(18(31-32)20(26)34)4-2-12-11-28-21(30-17(12)19)29-15-10-13(33-8-6-27-7-9-33)3-5-16(15)35-22(23,24)25/h3,5,10-11,27H,2,4,6-9H2,1H3,(H2,26,34)(H,28,29,30)
InChIKeyTUWAYASUNDRSML-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.13
Rot. Bonds5

About 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 50899254) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID50899254
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C22H23F3N8O2/c1-32-19-14(18(31-32)20(26)34)4-2-12-11-28-21(30-17(12)19)29-15-10-13(33-8-6-27-7-9-33)3-5-16(15)35-22(23,24)25/h3,5,10-11,27H,2,4,6-9H2,1H3,(H2,26,34)(H,28,29,30)
InChIKeyTUWAYASUNDRSML-UHFFFAOYSA-N
XLogP2.13
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 50899254) is 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2.
What is the InChIKey of 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is TUWAYASUNDRSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-32-19-14(18(31-32)20(26)34)4-2-12-11-28-21(30-17(12)19)29-15-10-13(33-8-6-27-7-9-33)3-5-16(15)35-22(23,24)25/h3,5,10-11,27H,2,4,6-9H2,1H3,(H2,26,34)(H,28,29,30).
What are the key properties of 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 50899254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).