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

C24H27F3N8O3 — CID 54581348

IUPAC8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@@H](CO)C1
InChIInChI=1S/C24H27F3N8O3/c1-33-7-8-35(15(11-33)12-36)14-4-6-18(38-24(25,26)27)17(9-14)30-23-29-10-13-3-5-16-20(22(28)37)32-34(2)21(16)19(13)31-23/h4,6,9-10,15,36H,3,5,7-8,11-12H2,1-2H3,(H2,28,37)(H,29,30,31)/t15-/m1/s1
InChIKeyVCZOROQVTTWAJY-OAHLLOKOSA-N
MW532.53 g/mol
LogP1.83
Rot. Bonds6

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

8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 54581348) has the molecular formula C24H27F3N8O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID54581348
Molecular FormulaC24H27F3N8O3
Molecular Weight532.53 g/mol
Exact Mass532.22
IUPAC Name8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@@H](CO)C1
InChIInChI=1S/C24H27F3N8O3/c1-33-7-8-35(15(11-33)12-36)14-4-6-18(38-24(25,26)27)17(9-14)30-23-29-10-13-3-5-16-20(22(28)37)32-34(2)21(16)19(13)31-23/h4,6,9-10,15,36H,3,5,7-8,11-12H2,1-2H3,(H2,28,37)(H,29,30,31)/t15-/m1/s1
InChIKeyVCZOROQVTTWAJY-OAHLLOKOSA-N
XLogP1.83
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 54581348) is 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@@H](CO)C1.
What is the InChIKey of 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is VCZOROQVTTWAJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N8O3/c1-33-7-8-35(15(11-33)12-36)14-4-6-18(38-24(25,26)27)17(9-14)30-23-29-10-13-3-5-16-20(22(28)37)32-34(2)21(16)19(13)31-23/h4,6,9-10,15,36H,3,5,7-8,11-12H2,1-2H3,(H2,28,37)(H,29,30,31)/t15-/m1/s1.
What are the key properties of 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 54581348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).