2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)

C35H31F9N6O8 — CID 117077164

IUPAC2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)CC(c1nc(N(C)CCc3ccncc3)c3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N6O2.3C2HF3O2/c1-35(12-9-19-7-10-30-11-8-19)29-25-5-3-20(23-16-31-32-17-23)15-26(25)33-28(34-29)22-13-21-14-24(36-2)4-6-27(21)37-18-22;3*3-2(4,5)1(6)7/h3-8,10-11,14-17,22H,9,12-13,18H2,1-2H3,(H,31,32);3*(H,6,7)
InChIKeyRKATVDROMNKFGJ-UHFFFAOYSA-N
MW834.65 g/mol
LogP6.72
Rot. Bonds7

About 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)

2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117077164) has the molecular formula C35H31F9N6O8 and a molecular weight of 834.65 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID117077164
Molecular FormulaC35H31F9N6O8
Molecular Weight834.65 g/mol
Exact Mass834.21
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)CC(c1nc(N(C)CCc3ccncc3)c3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N6O2.3C2HF3O2/c1-35(12-9-19-7-10-30-11-8-19)29-25-5-3-20(23-16-31-32-17-23)15-26(25)33-28(34-29)22-13-21-14-24(36-2)4-6-27(21)37-18-22;3*3-2(4,5)1(6)7/h3-8,10-11,14-17,22H,9,12-13,18H2,1-2H3,(H,31,32);3*(H,6,7)
InChIKeyRKATVDROMNKFGJ-UHFFFAOYSA-N
XLogP6.72
TPSA200.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.65
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid) (CID 117077164) is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(c1nc(N(C)CCc3ccncc3)c3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RKATVDROMNKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2.3C2HF3O2/c1-35(12-9-19-7-10-30-11-8-19)29-25-5-3-20(23-16-31-32-17-23)15-26(25)33-28(34-29)22-13-21-14-24(36-2)4-6-27(21)37-18-22;3*3-2(4,5)1(6)7/h3-8,10-11,14-17,22H,9,12-13,18H2,1-2H3,(H,31,32);3*(H,6,7).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid)?
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 834.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-methyl-7-(1H-pyrazol-4-yl)-N-(2-pyridin-4-ylethyl)quinazolin-4-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).