1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C24H21F3N8O3 — CID 91014174

IUPAC1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCC(Nc1nn(C)c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H21F3N8O3/c1-12(14-3-4-16-15(8-14)33-18(36)10-38-16)32-22-19-21(35(2)34-22)20(31-11-30-19)23(37)29-9-13-5-6-28-17(7-13)24(25,26)27/h3-8,11-12H,9-10H2,1-2H3,(H,29,37)(H,32,34)(H,33,36)
InChIKeyMTXCYPQORFKHLH-UHFFFAOYSA-N
MW526.48 g/mol
LogP3.21
Rot. Bonds6

About 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide

1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 91014174) has the molecular formula C24H21F3N8O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID91014174
Molecular FormulaC24H21F3N8O3
Molecular Weight526.48 g/mol
Exact Mass526.17
IUPAC Name1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCC(Nc1nn(C)c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H21F3N8O3/c1-12(14-3-4-16-15(8-14)33-18(36)10-38-16)32-22-19-21(35(2)34-22)20(31-11-30-19)23(37)29-9-13-5-6-28-17(7-13)24(25,26)27/h3-8,11-12H,9-10H2,1-2H3,(H,29,37)(H,32,34)(H,33,36)
InChIKeyMTXCYPQORFKHLH-UHFFFAOYSA-N
XLogP3.21
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carboxamide
CID 76321315
N-[3-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carboxamide
CID 76328489
4-[5-[4-Amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-2,2-dimethylmorpholin-3-one
CID 137642801
US10266548, Example 25-3
CID 89487474
2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methoxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 156017202
[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 171355329
10-methoxy-11-(1-methylpyrazol-3-yl)-N-(trideuteriomethyl)-16-oxa-2,4,5,8,22-pentazatetracyclo[16.3.1.13,7.19,13]tetracosa-1(21),3,5,7(24),9(23),10,12,18(22),19-nonaene-6-carboxamide
CID 172447273
US12486251, Example 65
CID 166806627
3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001966
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24872119

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 91014174) is 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(Nc1nn(C)c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is MTXCYPQORFKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O3/c1-12(14-3-4-16-15(8-14)33-18(36)10-38-16)32-22-19-21(35(2)34-22)20(31-11-30-19)23(37)29-9-13-5-6-28-17(7-13)24(25,26)27/h3-8,11-12H,9-10H2,1-2H3,(H,29,37)(H,32,34)(H,33,36).
What are the key properties of 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91014174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).