(3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane

C23H31ClN8 — CID 142373309

IUPAC(3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane
SMILESC/C(N)=C1\N=C(c2ccncc2Cl)c2cc(CN3CCN(C)CC3)ncc2N=C1N.CC
InChIInChI=1S/C21H25ClN8.C2H6/c1-13(23)19-21(24)27-18-11-26-14(12-30-7-5-29(2)6-8-30)9-16(18)20(28-19)15-3-4-25-10-17(15)22;1-2/h3-4,9-11H,5-8,12,23H2,1-2H3,(H2,24,27);1-2H3/b19-13+;
InChIKeyQESBFMBPRTWMJY-XTWSRORZSA-N
MW455.01 g/mol
LogP2.93
Rot. Bonds3

About (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane

(3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane (PubChem CID 142373309) has the molecular formula C23H31ClN8 and a molecular weight of 455.01 g/mol. Its IUPAC name is (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane.

Molecular Properties

Compound Name(3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane
PubChem CID142373309
Molecular FormulaC23H31ClN8
Molecular Weight455.01 g/mol
Exact Mass454.24
IUPAC Name(3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane
SMILESC/C(N)=C1\N=C(c2ccncc2Cl)c2cc(CN3CCN(C)CC3)ncc2N=C1N.CC
InChIInChI=1S/C21H25ClN8.C2H6/c1-13(23)19-21(24)27-18-11-26-14(12-30-7-5-29(2)6-8-30)9-16(18)20(28-19)15-3-4-25-10-17(15)22;1-2/h3-4,9-11H,5-8,12,23H2,1-2H3,(H2,24,27);1-2H3/b19-13+;
InChIKeyQESBFMBPRTWMJY-XTWSRORZSA-N
XLogP2.93
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane?
The IUPAC name of (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane (CID 142373309) is (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane.
What is the SMILES notation for (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane?
The canonical SMILES for (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane is C/C(N)=C1\N=C(c2ccncc2Cl)c2cc(CN3CCN(C)CC3)ncc2N=C1N.CC.
What is the InChIKey of (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane?
The InChIKey is QESBFMBPRTWMJY-XTWSRORZSA-N. The full InChI is InChI=1S/C21H25ClN8.C2H6/c1-13(23)19-21(24)27-18-11-26-14(12-30-7-5-29(2)6-8-30)9-16(18)20(28-19)15-3-4-25-10-17(15)22;1-2/h3-4,9-11H,5-8,12,23H2,1-2H3,(H2,24,27);1-2H3/b19-13+;.
What are the key properties of (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane?
(3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane has a molecular weight of 455.01 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-aminoethylidene)-5-(3-chloro-4-pyridinyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrido[3,4-e][1,4]diazepin-2-amine;ethane is sourced from PubChem (CID 142373309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).