1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

C22H22F3N5 — CID 11156779

IUPAC1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESCCN(CC)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3C)c12
InChIInChI=1S/C22H22F3N5/c1-4-30(5-2)20-18-14-10-11-29(3)19(14)15(12-17(18)27-21(26)28-20)13-8-6-7-9-16(13)22(23,24)25/h6-12H,4-5H2,1-3H3,(H2,26,27,28)
InChIKeyMKCCFRDSNWEDNL-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.24
Rot. Bonds4

About 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 11156779) has the molecular formula C22H22F3N5 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID11156779
Molecular FormulaC22H22F3N5
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESCCN(CC)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3C)c12
InChIInChI=1S/C22H22F3N5/c1-4-30(5-2)20-18-14-10-11-29(3)19(14)15(12-17(18)27-21(26)28-20)13-8-6-7-9-16(13)22(23,24)25/h6-12H,4-5H2,1-3H3,(H2,26,27,28)
InChIKeyMKCCFRDSNWEDNL-UHFFFAOYSA-N
XLogP5.24
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (CID 11156779) is 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is CCN(CC)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3C)c12.
What is the InChIKey of 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is MKCCFRDSNWEDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5/c1-4-30(5-2)20-18-14-10-11-29(3)19(14)15(12-17(18)27-21(26)28-20)13-8-6-7-9-16(13)22(23,24)25/h6-12H,4-5H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 413.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 11156779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).