(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide

C26H30N8O — CID 155216219

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C(C)(C)C#N)=C/N)cc1-c1cnc(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C26H30N8O/c1-17-4-5-21(33-25(35)19(14-28)11-23(30)26(2,3)16-29)12-22(17)20-10-18(13-27)24(32-15-20)34-8-6-31-7-9-34/h4-5,10-12,14-15,31H,6-9,28,30H2,1-3H3,(H,33,35)/b19-14+,23-11-
InChIKeyJOBBQCGFVUSIBC-SAXOWWPNSA-N
MW470.58 g/mol
LogP2.51
Rot. Bonds6

About (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide

(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide (PubChem CID 155216219) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide
PubChem CID155216219
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C(C)(C)C#N)=C/N)cc1-c1cnc(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C26H30N8O/c1-17-4-5-21(33-25(35)19(14-28)11-23(30)26(2,3)16-29)12-22(17)20-10-18(13-27)24(32-15-20)34-8-6-31-7-9-34/h4-5,10-12,14-15,31H,6-9,28,30H2,1-3H3,(H,33,35)/b19-14+,23-11-
InChIKeyJOBBQCGFVUSIBC-SAXOWWPNSA-N
XLogP2.51
TPSA156.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide (CID 155216219) is (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide is Cc1ccc(NC(=O)C(/C=C(\N)C(C)(C)C#N)=C/N)cc1-c1cnc(N2CCNCC2)c(C#N)c1.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide?
The InChIKey is JOBBQCGFVUSIBC-SAXOWWPNSA-N. The full InChI is InChI=1S/C26H30N8O/c1-17-4-5-21(33-25(35)19(14-28)11-23(30)26(2,3)16-29)12-22(17)20-10-18(13-27)24(32-15-20)34-8-6-31-7-9-34/h4-5,10-12,14-15,31H,6-9,28,30H2,1-3H3,(H,33,35)/b19-14+,23-11-.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide has a molecular weight of 470.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide is sourced from PubChem (CID 155216219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).