[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate

C22H19F6N5O2 — CID 87716305

IUPAC[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCN1C(N)=Nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3C)c2C1(N)OC(=O)C(F)(F)F
InChIInChI=1S/C22H19F6N5O2/c1-3-33-19(29)31-15-10-13(11-6-4-5-7-14(11)20(23,24)25)17-12(8-9-32(17)2)16(15)22(33,30)35-18(34)21(26,27)28/h4-10H,3,30H2,1-2H3,(H2,29,31)
InChIKeyZFNRGFJAPDZBSQ-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.32
Rot. Bonds3

About [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate

[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87716305) has the molecular formula C22H19F6N5O2 and a molecular weight of 499.42 g/mol. Its IUPAC name is [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID87716305
Molecular FormulaC22H19F6N5O2
Molecular Weight499.42 g/mol
Exact Mass499.14
IUPAC Name[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCN1C(N)=Nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3C)c2C1(N)OC(=O)C(F)(F)F
InChIInChI=1S/C22H19F6N5O2/c1-3-33-19(29)31-15-10-13(11-6-4-5-7-14(11)20(23,24)25)17-12(8-9-32(17)2)16(15)22(33,30)35-18(34)21(26,27)28/h4-10H,3,30H2,1-2H3,(H2,29,31)
InChIKeyZFNRGFJAPDZBSQ-UHFFFAOYSA-N
XLogP4.32
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 21106367
1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11156779
7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline
CID 154455736
2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethanol
CID 11200041
ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
CID 150129006
7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 69147248
[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 87724263
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;hydrochloride
CID 69235742
ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 153370153
4-amino-N-propyl-8-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
CID 23630142
3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]pyridin-2-one
CID 117222134

Frequently Asked Questions

What is the IUPAC name of [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate (CID 87716305) is [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate is CCN1C(N)=Nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3C)c2C1(N)OC(=O)C(F)(F)F.
What is the InChIKey of [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZFNRGFJAPDZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5O2/c1-3-33-19(29)31-15-10-13(11-6-4-5-7-14(11)20(23,24)25)17-12(8-9-32(17)2)16(15)22(33,30)35-18(34)21(26,27)28/h4-10H,3,30H2,1-2H3,(H2,29,31).
What are the key properties of [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 499.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87716305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).