ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C36H37N13O4 — CID 159860059

IUPACethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccn3)nc1-2.Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccn3)ncc1CC2
InChIInChI=1S/C18H19N7O2.C18H18N6O2/c1-25-16-12(15(24-25)17(27)20-8-9-26)6-5-11-10-21-18(23-14(11)16)22-13-4-2-3-7-19-13;1-3-26-17(25)15-12-8-7-11-10-20-18(21-13-6-4-5-9-19-13)22-14(11)16(12)24(2)23-15/h2-4,7,10,26H,5-6,8-9H2,1H3,(H,20,27)(H,19,21,22,23);4-6,9-10H,3,7-8H2,1-2H3,(H,19,20,21,22)
InChIKeyNRAKNZXUEUVRLM-UHFFFAOYSA-N
MW715.78 g/mol
LogP3.13
Rot. Bonds9

About ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 159860059) has the molecular formula C36H37N13O4 and a molecular weight of 715.78 g/mol. Its IUPAC name is ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Nameethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID159860059
Molecular FormulaC36H37N13O4
Molecular Weight715.78 g/mol
Exact Mass715.31
IUPAC Nameethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccn3)nc1-2.Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccn3)ncc1CC2
InChIInChI=1S/C18H19N7O2.C18H18N6O2/c1-25-16-12(15(24-25)17(27)20-8-9-26)6-5-11-10-21-18(23-14(11)16)22-13-4-2-3-7-19-13;1-3-26-17(25)15-12-8-7-11-10-20-18(21-13-6-4-5-9-19-13)22-14(11)16(12)24(2)23-15/h2-4,7,10,26H,5-6,8-9H2,1H3,(H,20,27)(H,19,21,22,23);4-6,9-10H,3,7-8H2,1-2H3,(H,19,20,21,22)
InChIKeyNRAKNZXUEUVRLM-UHFFFAOYSA-N
XLogP3.13
TPSA212.67 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide with MolForge

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Related Compounds

ethyl 8-anilino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 44232942
US10759793, Example 38
CID 124125666
Ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 57444124
ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate
CID 59723111
Ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67975383
Ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68934687
Ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68937018
4-Fluoro-2-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate
CID 86684136
Potassium;1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 159207797
Ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 159984395
Potassium;ethyl 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 161517755
2-(4-fluorophenyl)-3-[2-[2-(4-fluorophenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-1-ium-1-yl]-4-pyridinyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 169887695

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 159860059) is ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccn3)nc1-2.Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccn3)ncc1CC2.
What is the InChIKey of ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is NRAKNZXUEUVRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.C18H18N6O2/c1-25-16-12(15(24-25)17(27)20-8-9-26)6-5-11-10-21-18(23-14(11)16)22-13-4-2-3-7-19-13;1-3-26-17(25)15-12-8-7-11-10-20-18(21-13-6-4-5-9-19-13)22-14(11)16(12)24(2)23-15/h2-4,7,10,26H,5-6,8-9H2,1H3,(H,20,27)(H,19,21,22,23);4-6,9-10H,3,7-8H2,1-2H3,(H,19,20,21,22).
What are the key properties of ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 715.78 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;N-(2-hydroxyethyl)-1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 159860059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).