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

C25H29FN6O2 — CID 155216212

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C(C)(C)F)=C/N)cc1-c1cnc(N2CC(C)(O)C2)c(C#N)c1
InChIInChI=1S/C25H29FN6O2/c1-15-5-6-19(31-23(33)17(11-28)8-21(29)24(2,3)26)9-20(15)18-7-16(10-27)22(30-12-18)32-13-25(4,34)14-32/h5-9,11-12,34H,13-14,28-29H2,1-4H3,(H,31,33)/b17-11+,21-8-
InChIKeyQVVJDJMGOXBQFH-UEKSDHKESA-N
MW464.55 g/mol
LogP2.87
Rot. Bonds6

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

(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide (PubChem CID 155216212) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
PubChem CID155216212
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C(C)(C)F)=C/N)cc1-c1cnc(N2CC(C)(O)C2)c(C#N)c1
InChIInChI=1S/C25H29FN6O2/c1-15-5-6-19(31-23(33)17(11-28)8-21(29)24(2,3)26)9-20(15)18-7-16(10-27)22(30-12-18)32-13-25(4,34)14-32/h5-9,11-12,34H,13-14,28-29H2,1-4H3,(H,31,33)/b17-11+,21-8-
InChIKeyQVVJDJMGOXBQFH-UEKSDHKESA-N
XLogP2.87
TPSA141.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide (CID 155216212) is (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide is Cc1ccc(NC(=O)C(/C=C(\N)C(C)(C)F)=C/N)cc1-c1cnc(N2CC(C)(O)C2)c(C#N)c1.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide?
The InChIKey is QVVJDJMGOXBQFH-UEKSDHKESA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-15-5-6-19(31-23(33)17(11-28)8-21(29)24(2,3)26)9-20(15)18-7-16(10-27)22(30-12-18)32-13-25(4,34)14-32/h5-9,11-12,34H,13-14,28-29H2,1-4H3,(H,31,33)/b17-11+,21-8-.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide has a molecular weight of 464.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide is sourced from PubChem (CID 155216212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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