(3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine

C21H24ClN7 — CID 142373349

IUPAC(3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine
SMILESC/C(N)=C1\N=C(c2ccccc2Cl)c2nc(N3CCN(C)CC3)ccc2N=C1N
InChIInChI=1S/C21H24ClN7/c1-13(23)18-21(24)25-16-7-8-17(29-11-9-28(2)10-12-29)26-20(16)19(27-18)14-5-3-4-6-15(14)22/h3-8H,9-12,23H2,1-2H3,(H2,24,25)/b18-13+
InChIKeyYVANMJXLEUXQKR-QGOAFFKASA-N
MW409.93 g/mol
LogP2.52
Rot. Bonds2

About (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine

(3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine (PubChem CID 142373349) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine.

Molecular Properties

Compound Name(3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine
PubChem CID142373349
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name(3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine
SMILESC/C(N)=C1\N=C(c2ccccc2Cl)c2nc(N3CCN(C)CC3)ccc2N=C1N
InChIInChI=1S/C21H24ClN7/c1-13(23)18-21(24)25-16-7-8-17(29-11-9-28(2)10-12-29)26-20(16)19(27-18)14-5-3-4-6-15(14)22/h3-8H,9-12,23H2,1-2H3,(H2,24,25)/b18-13+
InChIKeyYVANMJXLEUXQKR-QGOAFFKASA-N
XLogP2.52
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine?
The IUPAC name of (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine (CID 142373349) is (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine.
What is the SMILES notation for (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine?
The canonical SMILES for (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine is C/C(N)=C1\N=C(c2ccccc2Cl)c2nc(N3CCN(C)CC3)ccc2N=C1N.
What is the InChIKey of (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine?
The InChIKey is YVANMJXLEUXQKR-QGOAFFKASA-N. The full InChI is InChI=1S/C21H24ClN7/c1-13(23)18-21(24)25-16-7-8-17(29-11-9-28(2)10-12-29)26-20(16)19(27-18)14-5-3-4-6-15(14)22/h3-8H,9-12,23H2,1-2H3,(H2,24,25)/b18-13+.
What are the key properties of (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine?
(3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine has a molecular weight of 409.93 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-aminoethylidene)-5-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)pyrido[3,2-e][1,4]diazepin-2-amine is sourced from PubChem (CID 142373349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).