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

C25H27N9O2 — CID 155216151

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide
SMILESCc1ncc(NC(=O)C(/C=C(\N)C(C)(C)C#N)=C/N)cc1-c1cnc(N2CC(C)(N=O)C2)c(C#N)c1
InChIInChI=1S/C25H27N9O2/c1-15-20(18-5-16(8-26)22(31-10-18)34-13-25(4,14-34)33-36)7-19(11-30-15)32-23(35)17(9-27)6-21(29)24(2,3)12-28/h5-7,9-11H,13-14,27,29H2,1-4H3,(H,32,35)/b17-9+,21-6-
InChIKeyWSUZZWVFAAUBEQ-KPVCVMJVSA-N
MW485.55 g/mol
LogP2.84
Rot. Bonds7

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

(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide (PubChem CID 155216151) has the molecular formula C25H27N9O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide
PubChem CID155216151
Molecular FormulaC25H27N9O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide
SMILESCc1ncc(NC(=O)C(/C=C(\N)C(C)(C)C#N)=C/N)cc1-c1cnc(N2CC(C)(N=O)C2)c(C#N)c1
InChIInChI=1S/C25H27N9O2/c1-15-20(18-5-16(8-26)22(31-10-18)34-13-25(4,14-34)33-36)7-19(11-30-15)32-23(35)17(9-27)6-21(29)24(2,3)12-28/h5-7,9-11H,13-14,27,29H2,1-4H3,(H,32,35)/b17-9+,21-6-
InChIKeyWSUZZWVFAAUBEQ-KPVCVMJVSA-N
XLogP2.84
TPSA187.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide (CID 155216151) is (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide is Cc1ncc(NC(=O)C(/C=C(\N)C(C)(C)C#N)=C/N)cc1-c1cnc(N2CC(C)(N=O)C2)c(C#N)c1.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide?
The InChIKey is WSUZZWVFAAUBEQ-KPVCVMJVSA-N. The full InChI is InChI=1S/C25H27N9O2/c1-15-20(18-5-16(8-26)22(31-10-18)34-13-25(4,14-34)33-36)7-19(11-30-15)32-23(35)17(9-27)6-21(29)24(2,3)12-28/h5-7,9-11H,13-14,27,29H2,1-4H3,(H,32,35)/b17-9+,21-6-.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide has a molecular weight of 485.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide is sourced from PubChem (CID 155216151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).