(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

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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(E,2E)-N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-fluoro-4,5-dimethyl-2-[(methylideneamino)methylidene]hex-3-enamide
CID 139435426
N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
CID 130405002
N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 130404989
N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 130405036
(Z,2E)-N-[3-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enamide
CID 139435435
N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-methylsulfonylbenzamide
CID 130405118
N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide
CID 155216156
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide
CID 145333088

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).