N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H32F6N6O6S — CID 117076855

IUPACN-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O2S.2C2HF3O2/c1-34(2)9-10-37-28-23-13-17(21-14-29-30-15-21)3-7-24(23)32-26(33-28)20-12-19-11-18(4-8-25(19)36-16-20)27(35)31-22-5-6-22;2*3-2(4,5)1(6)7/h3-4,7-8,11,13-15,20,22H,5-6,9-10,12,16H2,1-2H3,(H,29,30)(H,31,35);2*(H,6,7)
InChIKeyKZFBAPNSXILQAU-UHFFFAOYSA-N
MW742.70 g/mol
LogP5.55
Rot. Bonds8

About N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076855) has the molecular formula C32H32F6N6O6S and a molecular weight of 742.70 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076855
Molecular FormulaC32H32F6N6O6S
Molecular Weight742.70 g/mol
Exact Mass742.20
IUPAC NameN-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O2S.2C2HF3O2/c1-34(2)9-10-37-28-23-13-17(21-14-29-30-15-21)3-7-24(23)32-26(33-28)20-12-19-11-18(4-8-25(19)36-16-20)27(35)31-22-5-6-22;2*3-2(4,5)1(6)7/h3-4,7-8,11,13-15,20,22H,5-6,9-10,12,16H2,1-2H3,(H,29,30)(H,31,35);2*(H,6,7)
InChIKeyKZFBAPNSXILQAU-UHFFFAOYSA-N
XLogP5.55
TPSA170.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.70
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076855) is N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KZFBAPNSXILQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S.2C2HF3O2/c1-34(2)9-10-37-28-23-13-17(21-14-29-30-15-21)3-7-24(23)32-26(33-28)20-12-19-11-18(4-8-25(19)36-16-20)27(35)31-22-5-6-22;2*3-2(4,5)1(6)7/h3-4,7-8,11,13-15,20,22H,5-6,9-10,12,16H2,1-2H3,(H,29,30)(H,31,35);2*(H,6,7).
What are the key properties of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 742.70 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).